Molecule SMILES: CC12CC1C(O)C2=NO
Rotational constants A, B, C (GHz): 2.35884, 1.55992, 1.05268
Dipole moment mu (Debye): 1.0437
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1152.4673
Zero-point vibrational energy (Hartree): 0.145762
Internal energy at 0 K (Hartree): -439.014146
Internal energy at 298.15 K (Hartree): -439.005028
Enthalpy at 298.15 K (Hartree): -439.004084
Free energy at 298.15 K (Hartree): -439.047684
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -1705.5933073421
Atomization energy at 298.15 K (kcal/mol): -1715.869394726
Atomization enthalpy at 298.15 K (kcal/mol): -1725.945306739
Atomization free energy at 298.15 K (kcal/mol): -1583.5051563021