Molecule SMILES: N=C1C=COC=C1C=O
Rotational constants A, B, C (GHz): 2.66272, 1.57199, 0.98844
Dipole moment mu (Debye): 4.6089
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1100.2551
Zero-point vibrational energy (Hartree): 0.102422
Internal energy at 0 K (Hartree): -436.719604
Internal energy at 298.15 K (Hartree): -436.712272
Enthalpy at 298.15 K (Hartree): -436.711328
Free energy at 298.15 K (Hartree): -436.75177
Heat capacity at 298.15 K (cal/mol K): 27.118
Atomization energy at 0 K (kcal/mol): -1521.450791292
Atomization energy at 298.15 K (kcal/mol): -1529.293398774
Atomization enthalpy at 298.15 K (kcal/mol): -1536.997326767
Atomization free energy at 298.15 K (kcal/mol): -1425.243621448