Molecule SMILES: CC1(O)C2CC=CCC12
Rotational constants A, B, C (GHz): 2.78012, 1.37471, 1.25675
Dipole moment mu (Debye): 1.2696
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1120.0128
Zero-point vibrational energy (Hartree): 0.183153
Internal energy at 0 K (Hartree): -387.093661
Internal energy at 298.15 K (Hartree): -387.085043
Enthalpy at 298.15 K (Hartree): -387.084099
Free energy at 298.15 K (Hartree): -387.126245
Heat capacity at 298.15 K (cal/mol K): 34.329
Atomization energy at 0 K (kcal/mol): -2040.42708967
Atomization energy at 298.15 K (kcal/mol): -2053.683844804
Atomization enthalpy at 298.15 K (kcal/mol): -2065.538744832
Atomization free energy at 298.15 K (kcal/mol): -1898.247982977