Molecule SMILES: N=C1OC2OC1C=C2
Rotational constants A, B, C (GHz): 4.04672, 2.33272, 2.12441
Dipole moment mu (Debye): 2.5532
Isotropic polarizability alpha (Bohr^3): 57.95
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 675.4613
Zero-point vibrational energy (Hartree): 0.097876
Internal energy at 0 K (Hartree): -398.59207
Internal energy at 298.15 K (Hartree): -398.586623
Enthalpy at 298.15 K (Hartree): -398.585679
Free energy at 298.15 K (Hartree): -398.621468
Heat capacity at 298.15 K (cal/mol K): 22.048
Atomization energy at 0 K (kcal/mol): -1345.270109434
Atomization energy at 298.15 K (kcal/mol): -1353.406391128
Atomization enthalpy at 298.15 K (kcal/mol): -1360.517950625
Atomization free energy at 298.15 K (kcal/mol): -1256.453113083