Molecule SMILES: OCC1C=CCC1=NO
Rotational constants A, B, C (GHz): 2.52846, 1.22913, 0.86602
Dipole moment mu (Debye): 1.1158
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1304.7566
Zero-point vibrational energy (Hartree): 0.146816
Internal energy at 0 K (Hartree): -439.049915
Internal energy at 298.15 K (Hartree): -439.040919
Enthalpy at 298.15 K (Hartree): -439.039974
Free energy at 298.15 K (Hartree): -439.083931
Heat capacity at 298.15 K (cal/mol K): 33.268
Atomization energy at 0 K (kcal/mol): -1728.0386767631
Atomization energy at 298.15 K (kcal/mol): -1738.3913202451
Atomization enthalpy at 298.15 K (kcal/mol): -1748.466604749
Atomization free energy at 298.15 K (kcal/mol): -1606.2504750251