Molecule SMILES: CC1NC11C2OC1C2O
Rotational constants A, B, C (GHz): 2.95149, 1.40764, 1.14364
Dipole moment mu (Debye): 2.1155
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1108.5387
Zero-point vibrational energy (Hartree): 0.146918
Internal energy at 0 K (Hartree): -438.976138
Internal energy at 298.15 K (Hartree): -438.968089
Enthalpy at 298.15 K (Hartree): -438.967145
Free energy at 298.15 K (Hartree): -439.008521
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1681.74294527
Atomization energy at 298.15 K (kcal/mol): -1692.6898397751
Atomization enthalpy at 298.15 K (kcal/mol): -1702.765751788
Atomization free energy at 298.15 K (kcal/mol): -1558.930021335