Molecule SMILES: CC12CCC1C1(CC1)O2
Rotational constants A, B, C (GHz): 2.84376, 1.50497, 1.20896
Dipole moment mu (Debye): 1.4987
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1124.1969
Zero-point vibrational energy (Hartree): 0.181608
Internal energy at 0 K (Hartree): -387.053082
Internal energy at 298.15 K (Hartree): -387.044604
Enthalpy at 298.15 K (Hartree): -387.04366
Free energy at 298.15 K (Hartree): -387.085968
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -2014.9634019591
Atomization energy at 298.15 K (kcal/mol): -2028.3080083531
Atomization enthalpy at 298.15 K (kcal/mol): -2040.162908381
Atomization free energy at 298.15 K (kcal/mol): -1872.9738029841