Molecule SMILES: O=CC12C3CC1CC23
Rotational constants A, B, C (GHz): 4.06534, 1.74181, 1.70014
Dipole moment mu (Debye): 3.3237
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 831.6326
Zero-point vibrational energy (Hartree): 0.131636
Internal energy at 0 K (Hartree): -346.568074
Internal energy at 298.15 K (Hartree): -346.561617
Enthalpy at 298.15 K (Hartree): -346.560673
Free energy at 298.15 K (Hartree): -346.598834
Heat capacity at 298.15 K (cal/mol K): 25.026
Atomization energy at 0 K (kcal/mol): -1615.1498076631
Atomization energy at 298.15 K (kcal/mol): -1625.3192185171
Atomization enthalpy at 298.15 K (kcal/mol): -1634.209766029
Atomization free energy at 298.15 K (kcal/mol): -1507.6951665031