Molecule SMILES: COC1(C)CNC1C=O
Rotational constants A, B, C (GHz): 2.10962, 1.36165, 1.13731
Dipole moment mu (Debye): 3.9782
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1207.7954
Zero-point vibrational energy (Hartree): 0.168257
Internal energy at 0 K (Hartree): -440.25591
Internal energy at 298.15 K (Hartree): -440.245998
Enthalpy at 298.15 K (Hartree): -440.245054
Free energy at 298.15 K (Hartree): -440.291047
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1856.959773304
Atomization energy at 298.15 K (kcal/mol): -1868.5147240301
Atomization enthalpy at 298.15 K (kcal/mol): -1879.776628053
Atomization free energy at 298.15 K (kcal/mol): -1722.504047383