Molecule SMILES: CC1(O)CC(C=C1)=NO
Rotational constants A, B, C (GHz): 3.8674, 0.97711, 0.93045
Dipole moment mu (Debye): 2.0487
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1308.0855
Zero-point vibrational energy (Hartree): 0.145964
Internal energy at 0 K (Hartree): -439.061295
Internal energy at 298.15 K (Hartree): -439.052236
Enthalpy at 298.15 K (Hartree): -439.051292
Free energy at 298.15 K (Hartree): -439.095131
Heat capacity at 298.15 K (cal/mol K): 34.506
Atomization energy at 0 K (kcal/mol): -1735.1797291831
Atomization energy at 298.15 K (kcal/mol): -1745.492839598
Atomization enthalpy at 298.15 K (kcal/mol): -1755.568751611
Atomization free energy at 298.15 K (kcal/mol): -1613.278575825