Molecule SMILES: CC[NH+]1CC(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.17488, 1.08053, 0.95404
Dipole moment mu (Debye): 11.8299
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1300.661
Zero-point vibrational energy (Hartree): 0.17188
Internal energy at 0 K (Hartree): -440.254682
Internal energy at 298.15 K (Hartree): -440.245537
Enthalpy at 298.15 K (Hartree): -440.244593
Free energy at 298.15 K (Hartree): -440.289984
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1856.1891922521
Atomization energy at 298.15 K (kcal/mol): -1868.2254423811
Atomization enthalpy at 298.15 K (kcal/mol): -1879.487346404
Atomization free energy at 298.15 K (kcal/mol): -1721.8370053161