Molecule SMILES: CCC12CC(CC)(C1)O2
Rotational constants A, B, C (GHz): 3.84501, 0.95105, 0.94239
Dipole moment mu (Debye): 1.5315
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1430.331
Zero-point vibrational energy (Hartree): 0.20406
Internal energy at 0 K (Hartree): -388.24751
Internal energy at 298.15 K (Hartree): -388.237786
Enthalpy at 298.15 K (Hartree): -388.236842
Free energy at 298.15 K (Hartree): -388.282053
Heat capacity at 298.15 K (cal/mol K): 37.0
Atomization energy at 0 K (kcal/mol): -2136.626101897
Atomization energy at 298.15 K (kcal/mol): -2150.9659375651
Atomization enthalpy at 298.15 K (kcal/mol): -2164.006829603
Atomization free energy at 298.15 K (kcal/mol): -1982.3053235631