Molecule SMILES: CC12CC1CC2CCO
Rotational constants A, B, C (GHz): 3.15041, 0.87128, 0.79361
Dipole moment mu (Debye): 1.4061
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1555.6612
Zero-point vibrational energy (Hartree): 0.204957
Internal energy at 0 K (Hartree): -388.262461
Internal energy at 298.15 K (Hartree): -388.252586
Enthalpy at 298.15 K (Hartree): -388.251642
Free energy at 298.15 K (Hartree): -388.297444
Heat capacity at 298.15 K (cal/mol K): 37.05
Atomization energy at 0 K (kcal/mol): -2146.007988956
Atomization energy at 298.15 K (kcal/mol): -2160.2530707651
Atomization enthalpy at 298.15 K (kcal/mol): -2173.293962803
Atomization free energy at 298.15 K (kcal/mol): -1991.9633145821