Molecule SMILES: C[NH2+]C1CC1(C)C([O-])=O
Rotational constants A, B, C (GHz): 3.11079, 1.02147, 0.88457
Dipole moment mu (Debye): 15.248
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.1642
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1371.8354
Zero-point vibrational energy (Hartree): 0.170085
Internal energy at 0 K (Hartree): -440.232667
Internal energy at 298.15 K (Hartree): -440.22269
Enthalpy at 298.15 K (Hartree): -440.221746
Free energy at 298.15 K (Hartree): -440.268079
Heat capacity at 298.15 K (cal/mol K): 35.792
Atomization energy at 0 K (kcal/mol): -1842.3745816171
Atomization energy at 298.15 K (kcal/mol): -1853.8887442581
Atomization enthalpy at 298.15 K (kcal/mol): -1865.150648281
Atomization free energy at 298.15 K (kcal/mol): -1708.0914206711