Molecule SMILES: N=C1CC2=C(O1)C=CO2
Rotational constants A, B, C (GHz): 4.94537, 1.33327, 1.05705
Dipole moment mu (Debye): 2.0452
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1047.8534
Zero-point vibrational energy (Hartree): 0.103113
Internal energy at 0 K (Hartree): -436.70844
Internal energy at 298.15 K (Hartree): -436.701879
Enthalpy at 298.15 K (Hartree): -436.700935
Free energy at 298.15 K (Hartree): -436.739539
Heat capacity at 298.15 K (cal/mol K): 25.596
Atomization energy at 0 K (kcal/mol): -1514.445280816
Atomization energy at 298.15 K (kcal/mol): -1522.7716977371
Atomization enthalpy at 298.15 K (kcal/mol): -1530.47562573
Atomization free energy at 298.15 K (kcal/mol): -1417.568558869