Molecule SMILES: COC1CC=CC1=NO
Rotational constants A, B, C (GHz): 2.00463, 1.63696, 0.97208
Dipole moment mu (Debye): 0.7383
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1214.0171
Zero-point vibrational energy (Hartree): 0.146942
Internal energy at 0 K (Hartree): -439.046343
Internal energy at 298.15 K (Hartree): -439.037453
Enthalpy at 298.15 K (Hartree): -439.036508
Free energy at 298.15 K (Hartree): -439.080294
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1725.7972146151
Atomization energy at 298.15 K (kcal/mol): -1736.2163740511
Atomization enthalpy at 298.15 K (kcal/mol): -1746.291658555
Atomization free energy at 298.15 K (kcal/mol): -1603.9682247921