Molecule SMILES: CC12CC1(O)CC2=NO
Rotational constants A, B, C (GHz): 2.79976, 1.23791, 1.0101
Dipole moment mu (Debye): 1.7581
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1210.9721
Zero-point vibrational energy (Hartree): 0.145036
Internal energy at 0 K (Hartree): -439.014211
Internal energy at 298.15 K (Hartree): -439.004911
Enthalpy at 298.15 K (Hartree): -439.003966
Free energy at 298.15 K (Hartree): -439.047898
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -1705.6340954271
Atomization energy at 298.15 K (kcal/mol): -1715.795976173
Atomization enthalpy at 298.15 K (kcal/mol): -1725.871260677
Atomization free energy at 298.15 K (kcal/mol): -1583.639443228