Molecule SMILES: CC1OCC=CC1=NO
Rotational constants A, B, C (GHz): 2.71654, 1.35642, 1.05066
Dipole moment mu (Debye): 1.4164
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1168.5442
Zero-point vibrational energy (Hartree): 0.147498
Internal energy at 0 K (Hartree): -439.053444
Internal energy at 298.15 K (Hartree): -439.044923
Enthalpy at 298.15 K (Hartree): -439.043979
Free energy at 298.15 K (Hartree): -439.086425
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1730.2531560241
Atomization energy at 298.15 K (kcal/mol): -1740.9038662811
Atomization enthalpy at 298.15 K (kcal/mol): -1750.979778294
Atomization free energy at 298.15 K (kcal/mol): -1607.8154824711