Molecule SMILES: C1C2OC2C2=C1N=CO2
Rotational constants A, B, C (GHz): 4.05353, 1.61936, 1.25976
Dipole moment mu (Debye): 1.8149
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 928.4674
Zero-point vibrational energy (Hartree): 0.103792
Internal energy at 0 K (Hartree): -436.686266
Internal energy at 298.15 K (Hartree): -436.680267
Enthalpy at 298.15 K (Hartree): -436.679323
Free energy at 298.15 K (Hartree): -436.716654
Heat capacity at 298.15 K (cal/mol K): 23.881
Atomization energy at 0 K (kcal/mol): -1500.5308962501
Atomization energy at 298.15 K (kcal/mol): -1509.2099732291
Atomization enthalpy at 298.15 K (kcal/mol): -1516.913901222
Atomization free energy at 298.15 K (kcal/mol): -1403.208015404