Molecule SMILES: CC1NC11COC1=O
Rotational constants A, B, C (GHz): 3.83245, 1.63413, 1.37008
Dipole moment mu (Debye): 3.2883
Isotropic polarizability alpha (Bohr^3): 62.36
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 918.7048
Zero-point vibrational energy (Hartree): 0.119046
Internal energy at 0 K (Hartree): -399.799014
Internal energy at 298.15 K (Hartree): -399.791647
Enthalpy at 298.15 K (Hartree): -399.790703
Free energy at 298.15 K (Hartree): -399.830758
Heat capacity at 298.15 K (cal/mol K): 26.8
Atomization energy at 0 K (kcal/mol): -1474.786712016
Atomization energy at 298.15 K (kcal/mol): -1483.4952819181
Atomization enthalpy at 298.15 K (kcal/mol): -1491.792833425
Atomization free energy at 298.15 K (kcal/mol): -1374.070890007