Molecule SMILES: CC12CC(CO1)C2=NO
Rotational constants A, B, C (GHz): 2.57365, 1.49486, 1.20215
Dipole moment mu (Debye): 1.3546
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1090.2605
Zero-point vibrational energy (Hartree): 0.147102
Internal energy at 0 K (Hartree): -439.017139
Internal energy at 298.15 K (Hartree): -439.008915
Enthalpy at 298.15 K (Hartree): -439.007971
Free energy at 298.15 K (Hartree): -439.049648
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1707.4714417791
Atomization energy at 298.15 K (kcal/mol): -1718.308522209
Atomization enthalpy at 298.15 K (kcal/mol): -1728.384434222
Atomization free energy at 298.15 K (kcal/mol): -1584.737583978