Molecule SMILES: N=C1OC2COCC2O1
Rotational constants A, B, C (GHz): 3.82711, 1.37688, 1.1555
Dipole moment mu (Debye): 3.1943
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1037.4719
Zero-point vibrational energy (Hartree): 0.126916
Internal energy at 0 K (Hartree): -475.044091
Internal energy at 298.15 K (Hartree): -475.037046
Enthalpy at 298.15 K (Hartree): -475.036102
Free energy at 298.15 K (Hartree): -475.0769
Heat capacity at 298.15 K (cal/mol K): 26.415
Atomization energy at 0 K (kcal/mol): -1588.050831498
Atomization energy at 298.15 K (kcal/mol): -1597.850012042
Atomization enthalpy at 298.15 K (kcal/mol): -1606.7399320451
Atomization free energy at 298.15 K (kcal/mol): -1478.620164497