Molecule SMILES: CC12CC(C=C1)C2=NO
Rotational constants A, B, C (GHz): 2.54571, 1.53825, 1.22299
Dipole moment mu (Debye): 0.9327
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1081.7329
Zero-point vibrational energy (Hartree): 0.146917
Internal energy at 0 K (Hartree): -401.871159
Internal energy at 298.15 K (Hartree): -401.862946
Enthalpy at 298.15 K (Hartree): -401.862001
Free energy at 298.15 K (Hartree): -401.903562
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1752.5435307221
Atomization energy at 298.15 K (kcal/mol): -1763.3881412601
Atomization enthalpy at 298.15 K (kcal/mol): -1773.463425764
Atomization free energy at 298.15 K (kcal/mol): -1629.9991806391