Molecule SMILES: COC1C2CC2C1=NO
Rotational constants A, B, C (GHz): 2.15758, 1.66098, 1.03886
Dipole moment mu (Debye): 0.8249
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1159.5922
Zero-point vibrational energy (Hartree): 0.146254
Internal energy at 0 K (Hartree): -438.996399
Internal energy at 298.15 K (Hartree): -438.98755
Enthalpy at 298.15 K (Hartree): -438.986606
Free energy at 298.15 K (Hartree): -439.030112
Heat capacity at 298.15 K (cal/mol K): 32.796
Atomization energy at 0 K (kcal/mol): -1694.4569051191
Atomization energy at 298.15 K (kcal/mol): -1704.901792424
Atomization enthalpy at 298.15 K (kcal/mol): -1714.977704437
Atomization free energy at 298.15 K (kcal/mol): -1572.478568154