Molecule SMILES: CC12CC1CCC21CO1
Rotational constants A, B, C (GHz): 2.33711, 1.84061, 1.29631
Dipole moment mu (Debye): 1.5932
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 1061.9251
Zero-point vibrational energy (Hartree): 0.183222
Internal energy at 0 K (Hartree): -387.07995
Internal energy at 298.15 K (Hartree): -387.07172
Enthalpy at 298.15 K (Hartree): -387.070776
Free energy at 298.15 K (Hartree): -387.112273
Heat capacity at 298.15 K (cal/mol K): 33.053
Atomization energy at 0 K (kcal/mol): -2031.8233137711
Atomization energy at 298.15 K (kcal/mol): -2045.3235423971
Atomization enthalpy at 298.15 K (kcal/mol): -2057.178442425
Atomization free energy at 298.15 K (kcal/mol): -1889.4804272291