Molecule SMILES: O=C1C2CNC1COC2
Rotational constants A, B, C (GHz): 2.22574, 1.85039, 1.75687
Dipole moment mu (Debye): 2.353
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 918.4176
Zero-point vibrational energy (Hartree): 0.151195
Internal energy at 0 K (Hartree): -439.096614
Internal energy at 298.15 K (Hartree): -439.089503
Enthalpy at 298.15 K (Hartree): -439.088559
Free energy at 298.15 K (Hartree): -439.12802
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1757.342719554
Atomization energy at 298.15 K (kcal/mol): -1768.878217501
Atomization enthalpy at 298.15 K (kcal/mol): -1778.954129514
Atomization free energy at 298.15 K (kcal/mol): -1633.916719326