Molecule SMILES: N=C1OC2COC12C=O
Rotational constants A, B, C (GHz): 2.19474, 1.85891, 1.34055
Dipole moment mu (Debye): 3.4415
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 964.4233
Zero-point vibrational energy (Hartree): 0.099484
Internal energy at 0 K (Hartree): -473.785639
Internal energy at 298.15 K (Hartree): -473.777924
Enthalpy at 298.15 K (Hartree): -473.77698
Free energy at 298.15 K (Hartree): -473.818788
Heat capacity at 298.15 K (cal/mol K): 27.517
Atomization energy at 0 K (kcal/mol): -1426.2124953441
Atomization energy at 298.15 K (kcal/mol): -1433.81413937
Atomization enthalpy at 298.15 K (kcal/mol): -1441.518067363
Atomization free energy at 298.15 K (kcal/mol): -1330.366143175