Molecule SMILES: CCC12CC(C)(C1)O2
Rotational constants A, B, C (GHz): 4.70648, 1.3872, 1.3197
Dipole moment mu (Debye): 1.6064
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0953
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1046.2498
Zero-point vibrational energy (Hartree): 0.175519
Internal energy at 0 K (Hartree): -348.959036
Internal energy at 298.15 K (Hartree): -348.950651
Enthalpy at 298.15 K (Hartree): -348.949707
Free energy at 298.15 K (Hartree): -348.991478
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1859.7967414931
Atomization energy at 298.15 K (kcal/mol): -1872.3105259711
Atomization enthalpy at 298.15 K (kcal/mol): -1883.573057503
Atomization free energy at 298.15 K (kcal/mol): -1726.655646927