Molecule SMILES: CN1CC1(C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.18813, 1.46049, 1.1825
Dipole moment mu (Debye): 2.0842
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0919
HOMO-LUMO gap (Hartree): 0.1417
Electronic spatial extent r2 (Bohr^2): 1137.6601
Zero-point vibrational energy (Hartree): 0.143647
Internal energy at 0 K (Hartree): -439.067962
Internal energy at 298.15 K (Hartree): -439.058014
Enthalpy at 298.15 K (Hartree): -439.057069
Free energy at 298.15 K (Hartree): -439.103146
Heat capacity at 298.15 K (cal/mol K): 34.863
Atomization energy at 0 K (kcal/mol): -1739.3633316861
Atomization energy at 298.15 K (kcal/mol): -1749.1185866001
Atomization enthalpy at 298.15 K (kcal/mol): -1759.193871104
Atomization free energy at 298.15 K (kcal/mol): -1618.30806046