Molecule SMILES: CN1C2CC1(CO)C2O
Rotational constants A, B, C (GHz): 2.26744, 1.41277, 1.35191
Dipole moment mu (Debye): 3.3115
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1102.6926
Zero-point vibrational energy (Hartree): 0.169555
Internal energy at 0 K (Hartree): -440.191876
Internal energy at 298.15 K (Hartree): -440.182583
Enthalpy at 298.15 K (Hartree): -440.181639
Free energy at 298.15 K (Hartree): -440.225637
Heat capacity at 298.15 K (cal/mol K): 35.204
Atomization energy at 0 K (kcal/mol): -1816.777861998
Atomization energy at 298.15 K (kcal/mol): -1828.7212407951
Atomization enthalpy at 298.15 K (kcal/mol): -1839.983144818
Atomization free energy at 298.15 K (kcal/mol): -1681.458683693