Molecule SMILES: O=C1CNC2COC1C2
Rotational constants A, B, C (GHz): 2.68571, 1.76061, 1.45263
Dipole moment mu (Debye): 3.6883
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 951.8878
Zero-point vibrational energy (Hartree): 0.150713
Internal energy at 0 K (Hartree): -439.099637
Internal energy at 298.15 K (Hartree): -439.092466
Enthalpy at 298.15 K (Hartree): -439.091522
Free energy at 298.15 K (Hartree): -439.131246
Heat capacity at 298.15 K (cal/mol K): 28.46
Atomization energy at 0 K (kcal/mol): -1759.239679261
Atomization energy at 298.15 K (kcal/mol): -1770.7375266681
Atomization enthalpy at 298.15 K (kcal/mol): -1780.813438681
Atomization free energy at 298.15 K (kcal/mol): -1635.94106336