Molecule SMILES: CCC12CC(C)CC1O2
Rotational constants A, B, C (GHz): 3.02265, 1.18288, 1.05424
Dipole moment mu (Debye): 1.7768
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1293.4856
Zero-point vibrational energy (Hartree): 0.205875
Internal energy at 0 K (Hartree): -388.305272
Internal energy at 298.15 K (Hartree): -388.296012
Enthalpy at 298.15 K (Hartree): -388.295068
Free energy at 298.15 K (Hartree): -388.339101
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -2172.8722767551
Atomization energy at 298.15 K (kcal/mol): -2187.5032765991
Atomization enthalpy at 298.15 K (kcal/mol): -2200.544168637
Atomization free energy at 298.15 K (kcal/mol): -2018.1034569951