Molecule SMILES: COC1C(C)CNC1=O
Rotational constants A, B, C (GHz): 2.05934, 1.69299, 1.0504
Dipole moment mu (Debye): 2.7984
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1189.3715
Zero-point vibrational energy (Hartree): 0.171343
Internal energy at 0 K (Hartree): -440.323901
Internal energy at 298.15 K (Hartree): -440.314538
Enthalpy at 298.15 K (Hartree): -440.313594
Free energy at 298.15 K (Hartree): -440.358071
Heat capacity at 298.15 K (cal/mol K): 34.244
Atomization energy at 0 K (kcal/mol): -1899.6247377231
Atomization energy at 298.15 K (kcal/mol): -1911.5241908901
Atomization enthalpy at 298.15 K (kcal/mol): -1922.786094913
Atomization free energy at 298.15 K (kcal/mol): -1764.5622105991