Molecule SMILES: CC1NC11COC1C=O
Rotational constants A, B, C (GHz): 2.22212, 1.42622, 1.07166
Dipole moment mu (Debye): 1.3246
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1178.4912
Zero-point vibrational energy (Hartree): 0.145486
Internal energy at 0 K (Hartree): -439.043235
Internal energy at 298.15 K (Hartree): -439.034189
Enthalpy at 298.15 K (Hartree): -439.033244
Free energy at 298.15 K (Hartree): -439.077664
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1723.846916643
Atomization energy at 298.15 K (kcal/mol): -1734.1681846751
Atomization enthalpy at 298.15 K (kcal/mol): -1744.243469179
Atomization free energy at 298.15 K (kcal/mol): -1602.317876122