Molecule SMILES: CC12CC1CC2O
Rotational constants A, B, C (GHz): 3.57308, 2.75634, 2.11342
Dipole moment mu (Debye): 1.316
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 705.5529
Zero-point vibrational energy (Hartree): 0.148163
Internal energy at 0 K (Hartree): -309.691634
Internal energy at 298.15 K (Hartree): -309.684511
Enthalpy at 298.15 K (Hartree): -309.683567
Free energy at 298.15 K (Hartree): -309.722219
Heat capacity at 298.15 K (cal/mol K): 27.28
Atomization energy at 0 K (kcal/mol): -1596.1902507371
Atomization energy at 298.15 K (kcal/mol): -1606.829665832
Atomization enthalpy at 298.15 K (kcal/mol): -1616.313836858
Atomization free energy at 298.15 K (kcal/mol): -1484.381952135