Molecule SMILES: N=C1OCC1C=O
Rotational constants A, B, C (GHz): 4.75968, 2.29186, 1.76006
Dipole moment mu (Debye): 2.0863
Isotropic polarizability alpha (Bohr^3): 52.29
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 687.8417
Zero-point vibrational energy (Hartree): 0.089771
Internal energy at 0 K (Hartree): -360.513668
Internal energy at 298.15 K (Hartree): -360.507291
Enthalpy at 298.15 K (Hartree): -360.506347
Free energy at 298.15 K (Hartree): -360.544494
Heat capacity at 298.15 K (cal/mol K): 22.032
Atomization energy at 0 K (kcal/mol): -1199.920199764
Atomization energy at 298.15 K (kcal/mol): -1206.583717835
Atomization enthalpy at 298.15 K (kcal/mol): -1213.102908836
Atomization free energy at 298.15 K (kcal/mol): -1121.12640467