Molecule SMILES: C1CC12CC=CC2=NO
Rotational constants A, B, C (GHz): 2.3951, 1.61765, 1.05192
Dipole moment mu (Debye): 1.2392
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1141.1605
Zero-point vibrational energy (Hartree): 0.148032
Internal energy at 0 K (Hartree): -401.914922
Internal energy at 298.15 K (Hartree): -401.906816
Enthalpy at 298.15 K (Hartree): -401.905872
Free energy at 298.15 K (Hartree): -401.947577
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1780.005207089
Atomization energy at 298.15 K (kcal/mol): -1790.9169610901
Atomization enthalpy at 298.15 K (kcal/mol): -1800.992873103
Atomization free energy at 298.15 K (kcal/mol): -1657.6189892741