Molecule SMILES: CN=C1CC(CO1)C=O
Rotational constants A, B, C (GHz): 3.89567, 0.92121, 0.86681
Dipole moment mu (Debye): 2.0103
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1380.9561
Zero-point vibrational energy (Hartree): 0.146512
Internal energy at 0 K (Hartree): -439.109368
Internal energy at 298.15 K (Hartree): -439.100099
Enthalpy at 298.15 K (Hartree): -439.099154
Free energy at 298.15 K (Hartree): -439.145023
Heat capacity at 298.15 K (cal/mol K): 31.933
Atomization energy at 0 K (kcal/mol): -1765.3459693401
Atomization energy at 298.15 K (kcal/mol): -1775.5273028651
Atomization enthalpy at 298.15 K (kcal/mol): -1785.602587369
Atomization free energy at 298.15 K (kcal/mol): -1644.586254853