Molecule SMILES: CC1CN=CN1C=O
Rotational constants A, B, C (GHz): 3.36703, 1.83571, 1.28934
Dipole moment mu (Debye): 3.7836
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 933.607
Zero-point vibrational energy (Hartree): 0.131673
Internal energy at 0 K (Hartree): -379.964194
Internal energy at 298.15 K (Hartree): -379.956638
Enthalpy at 298.15 K (Hartree): -379.955694
Free energy at 298.15 K (Hartree): -379.99646
Heat capacity at 298.15 K (cal/mol K): 27.1
Atomization energy at 0 K (kcal/mol): -1566.167710141
Atomization energy at 298.15 K (kcal/mol): -1575.646233586
Atomization enthalpy at 298.15 K (kcal/mol): -1584.536781098
Atomization free energy at 298.15 K (kcal/mol): -1459.041883697