Molecule SMILES: CC1=CCC2CC2(O)C1
Rotational constants A, B, C (GHz): 2.62295, 1.41128, 1.0658
Dipole moment mu (Debye): 1.4818
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1204.1709
Zero-point vibrational energy (Hartree): 0.182782
Internal energy at 0 K (Hartree): -387.100845
Internal energy at 298.15 K (Hartree): -387.092169
Enthalpy at 298.15 K (Hartree): -387.091225
Free energy at 298.15 K (Hartree): -387.133569
Heat capacity at 298.15 K (cal/mol K): 34.6
Atomization energy at 0 K (kcal/mol): -2044.9351143261
Atomization energy at 298.15 K (kcal/mol): -2058.1554739381
Atomization enthalpy at 298.15 K (kcal/mol): -2070.010373966
Atomization free energy at 298.15 K (kcal/mol): -1902.8438588931