Molecule SMILES: COC1CCN(C1)C=O
Rotational constants A, B, C (GHz): 3.12291, 1.03233, 0.91381
Dipole moment mu (Debye): 4.7984
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1347.9302
Zero-point vibrational energy (Hartree): 0.171425
Internal energy at 0 K (Hartree): -440.311246
Internal energy at 298.15 K (Hartree): -440.302039
Enthalpy at 298.15 K (Hartree): -440.301095
Free energy at 298.15 K (Hartree): -440.346355
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1891.683611328
Atomization energy at 298.15 K (kcal/mol): -1903.680955899
Atomization enthalpy at 298.15 K (kcal/mol): -1914.942859922
Atomization free energy at 298.15 K (kcal/mol): -1757.2103151551