Molecule SMILES: C[NH+]1CC(C)(C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.544, 1.46807, 1.10257
Dipole moment mu (Debye): 11.2386
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1154.2874
Zero-point vibrational energy (Hartree): 0.171269
Internal energy at 0 K (Hartree): -440.257846
Internal energy at 298.15 K (Hartree): -440.248627
Enthalpy at 298.15 K (Hartree): -440.247683
Free energy at 298.15 K (Hartree): -440.292419
Heat capacity at 298.15 K (cal/mol K): 34.336
Atomization energy at 0 K (kcal/mol): -1858.174630728
Atomization energy at 298.15 K (kcal/mol): -1870.1644451911
Atomization enthalpy at 298.15 K (kcal/mol): -1881.426349214
Atomization free energy at 298.15 K (kcal/mol): -1723.3649897311