Molecule SMILES: CC1(CN=C(O1)C=O)C
Rotational constants A, B, C (GHz): 3.10734, 1.15088, 1.0334
Dipole moment mu (Debye): 3.4652
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1227.3234
Zero-point vibrational energy (Hartree): 0.145897
Internal energy at 0 K (Hartree): -439.120918
Internal energy at 298.15 K (Hartree): -439.111914
Enthalpy at 298.15 K (Hartree): -439.11097
Free energy at 298.15 K (Hartree): -439.155142
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1772.5936982901
Atomization energy at 298.15 K (kcal/mol): -1782.9413217001
Atomization enthalpy at 298.15 K (kcal/mol): -1793.0172337131
Atomization free energy at 298.15 K (kcal/mol): -1650.936018424