Molecule SMILES: CN1C2CC2(O)C1(C)C
Rotational constants A, B, C (GHz): 2.12995, 1.71508, 1.31589
Dipole moment mu (Debye): 0.7899
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1107.3113
Zero-point vibrational energy (Hartree): 0.191696
Internal energy at 0 K (Hartree): -404.303429
Internal energy at 298.15 K (Hartree): -404.293701
Enthalpy at 298.15 K (Hartree): -404.292757
Free energy at 298.15 K (Hartree): -404.336718
Heat capacity at 298.15 K (cal/mol K): 38.221
Atomization energy at 0 K (kcal/mol): -2023.111606324
Atomization energy at 298.15 K (kcal/mol): -2036.559751703
Atomization enthalpy at 298.15 K (kcal/mol): -2049.007647736
Atomization free energy at 298.15 K (kcal/mol): -1874.381305671