Molecule SMILES: O=CC1CN=C(N1)C=O
Rotational constants A, B, C (GHz): 2.74524, 1.31634, 1.00357
Dipole moment mu (Debye): 3.4726
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1149.3568
Zero-point vibrational energy (Hartree): 0.112363
Internal energy at 0 K (Hartree): -453.970635
Internal energy at 298.15 K (Hartree): -453.962528
Enthalpy at 298.15 K (Hartree): -453.961584
Free energy at 298.15 K (Hartree): -454.004114
Heat capacity at 298.15 K (cal/mol K): 28.665
Atomization energy at 0 K (kcal/mol): -1530.0282118131
Atomization energy at 298.15 K (kcal/mol): -1538.272425055
Atomization enthalpy at 298.15 K (kcal/mol): -1546.569349053
Atomization free energy at 298.15 K (kcal/mol): -1427.651373481