Molecule SMILES: CN1CC1(C)C(=O)CO
Rotational constants A, B, C (GHz): 2.77226, 1.11583, 0.91859
Dipole moment mu (Debye): 4.0395
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1338.3925
Zero-point vibrational energy (Hartree): 0.167831
Internal energy at 0 K (Hartree): -440.270995
Internal energy at 298.15 K (Hartree): -440.26086
Enthalpy at 298.15 K (Hartree): -440.259916
Free energy at 298.15 K (Hartree): -440.306126
Heat capacity at 298.15 K (cal/mol K): 36.784
Atomization energy at 0 K (kcal/mol): -1866.4257465691
Atomization energy at 298.15 K (kcal/mol): -1877.840762788
Atomization enthalpy at 298.15 K (kcal/mol): -1889.102666811
Atomization free energy at 298.15 K (kcal/mol): -1731.966255594