Molecule SMILES: OCC1C2CC1C2=NO
Rotational constants A, B, C (GHz): 4.13087, 0.89656, 0.86332
Dipole moment mu (Debye): 2.5194
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1375.4292
Zero-point vibrational energy (Hartree): 0.14698
Internal energy at 0 K (Hartree): -438.96747
Internal energy at 298.15 K (Hartree): -438.958776
Enthalpy at 298.15 K (Hartree): -438.957832
Free energy at 298.15 K (Hartree): -439.001206
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1676.3036972581
Atomization energy at 298.15 K (kcal/mol): -1686.8458484581
Atomization enthalpy at 298.15 K (kcal/mol): -1696.921760471
Atomization free energy at 298.15 K (kcal/mol): -1554.3397930001