Molecule SMILES: CCC12CC3C1C3(O)C2
Rotational constants A, B, C (GHz): 3.71071, 1.16299, 1.06224
Dipole moment mu (Debye): 1.1195
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1223.9107
Zero-point vibrational energy (Hartree): 0.182092
Internal energy at 0 K (Hartree): -387.042924
Internal energy at 298.15 K (Hartree): -387.034338
Enthalpy at 298.15 K (Hartree): -387.033394
Free energy at 298.15 K (Hartree): -387.075721
Heat capacity at 298.15 K (cal/mol K): 34.215
Atomization energy at 0 K (kcal/mol): -2008.5891655371
Atomization energy at 298.15 K (kcal/mol): -2021.8660009591
Atomization enthalpy at 298.15 K (kcal/mol): -2033.720900987
Atomization free energy at 298.15 K (kcal/mol): -1866.5437182611