Molecule SMILES: N=COCC1=COC=C1
Rotational constants A, B, C (GHz): 4.25373, 0.92116, 0.80815
Dipole moment mu (Debye): 3.5683
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1374.8955
Zero-point vibrational energy (Hartree): 0.124947
Internal energy at 0 K (Hartree): -437.900713
Internal energy at 298.15 K (Hartree): -437.892558
Enthalpy at 298.15 K (Hartree): -437.891614
Free energy at 298.15 K (Hartree): -437.935057
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1634.755698859
Atomization energy at 298.15 K (kcal/mol): -1643.8589719221
Atomization enthalpy at 298.15 K (kcal/mol): -1652.748891925
Atomization free energy at 298.15 K (kcal/mol): -1526.544281845