Molecule SMILES: C1CC1C(=NO)CC=O
Rotational constants A, B, C (GHz): 1.9606, 1.34078, 0.90564
Dipole moment mu (Debye): 1.9361
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1296.7147
Zero-point vibrational energy (Hartree): 0.145527
Internal energy at 0 K (Hartree): -439.038269
Internal energy at 298.15 K (Hartree): -439.028871
Enthalpy at 298.15 K (Hartree): -439.027926
Free energy at 298.15 K (Hartree): -439.07335
Heat capacity at 298.15 K (cal/mol K): 33.846
Atomization energy at 0 K (kcal/mol): -1720.730706949
Atomization energy at 298.15 K (kcal/mol): -1730.831091813
Atomization enthalpy at 298.15 K (kcal/mol): -1740.906376317
Atomization free energy at 298.15 K (kcal/mol): -1599.610802296