Molecule SMILES: CC12CCC(C1)C(O)C2
Rotational constants A, B, C (GHz): 2.46042, 1.59138, 1.26026
Dipole moment mu (Debye): 1.2917
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1119.5162
Zero-point vibrational energy (Hartree): 0.208147
Internal energy at 0 K (Hartree): -388.321525
Internal energy at 298.15 K (Hartree): -388.313175
Enthalpy at 298.15 K (Hartree): -388.312231
Free energy at 298.15 K (Hartree): -388.35375
Heat capacity at 298.15 K (cal/mol K): 34.448
Atomization energy at 0 K (kcal/mol): -2183.0711805321
Atomization energy at 298.15 K (kcal/mol): -2198.2732135661
Atomization enthalpy at 298.15 K (kcal/mol): -2211.314105604
Atomization free energy at 298.15 K (kcal/mol): -2027.2958363361