Molecule SMILES: C1C2OC2C2=C1ON=C2
Rotational constants A, B, C (GHz): 4.12284, 1.56296, 1.22892
Dipole moment mu (Debye): 3.0813
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 943.6456
Zero-point vibrational energy (Hartree): 0.103345
Internal energy at 0 K (Hartree): -436.653924
Internal energy at 298.15 K (Hartree): -436.647887
Enthalpy at 298.15 K (Hartree): -436.646943
Free energy at 298.15 K (Hartree): -436.684351
Heat capacity at 298.15 K (cal/mol K): 24.057
Atomization energy at 0 K (kcal/mol): -1480.2360001721
Atomization energy at 298.15 K (kcal/mol): -1488.8912318091
Atomization enthalpy at 298.15 K (kcal/mol): -1496.595159802
Atomization free energy at 298.15 K (kcal/mol): -1382.9375921771