Molecule SMILES: CC12CC1CC21CO1
Rotational constants A, B, C (GHz): 3.18352, 2.11996, 1.63411
Dipole moment mu (Debye): 1.576
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 859.1431
Zero-point vibrational energy (Hartree): 0.153163
Internal energy at 0 K (Hartree): -347.757642
Internal energy at 298.15 K (Hartree): -347.750167
Enthalpy at 298.15 K (Hartree): -347.749222
Free energy at 298.15 K (Hartree): -347.788981
Heat capacity at 298.15 K (cal/mol K): 29.124
Atomization energy at 0 K (kcal/mol): -1733.762813861
Atomization energy at 298.15 K (kcal/mol): -1745.070526041
Atomization enthalpy at 298.15 K (kcal/mol): -1755.146438054
Atomization free energy at 298.15 K (kcal/mol): -1613.30053864