Molecule SMILES: CC12CC(C1)C1(CO1)C2
Rotational constants A, B, C (GHz): 3.5407, 1.29957, 1.21889
Dipole moment mu (Debye): 1.8797
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1125.7511
Zero-point vibrational energy (Hartree): 0.183483
Internal energy at 0 K (Hartree): -387.068753
Internal energy at 298.15 K (Hartree): -387.060932
Enthalpy at 298.15 K (Hartree): -387.059988
Free energy at 298.15 K (Hartree): -387.100558
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -2024.7970954981
Atomization energy at 298.15 K (kcal/mol): -2038.5539753051
Atomization enthalpy at 298.15 K (kcal/mol): -2050.408875333
Atomization free energy at 298.15 K (kcal/mol): -1882.1291592941