Molecule SMILES: OC1C=CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.0134, 1.47251, 1.10713
Dipole moment mu (Debye): 4.3635
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1074.6532
Zero-point vibrational energy (Hartree): 0.124127
Internal energy at 0 K (Hartree): -437.871286
Internal energy at 298.15 K (Hartree): -437.863183
Enthalpy at 298.15 K (Hartree): -437.862238
Free energy at 298.15 K (Hartree): -437.904415
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1616.2899915161
Atomization energy at 298.15 K (kcal/mol): -1625.4258950471
Atomization enthalpy at 298.15 K (kcal/mol): -1634.315187541
Atomization free energy at 298.15 K (kcal/mol): -1507.3161510671