Molecule SMILES: CC1CC2CC(O)C2=C1
Rotational constants A, B, C (GHz): 3.24556, 1.15669, 0.96848
Dipole moment mu (Debye): 1.4369
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1293.9545
Zero-point vibrational energy (Hartree): 0.182947
Internal energy at 0 K (Hartree): -387.07505
Internal energy at 298.15 K (Hartree): -387.066412
Enthalpy at 298.15 K (Hartree): -387.065468
Free energy at 298.15 K (Hartree): -387.108145
Heat capacity at 298.15 K (cal/mol K): 33.853
Atomization energy at 0 K (kcal/mol): -2028.748519671
Atomization energy at 298.15 K (kcal/mol): -2041.9927246251
Atomization enthalpy at 298.15 K (kcal/mol): -2053.847624653
Atomization free energy at 298.15 K (kcal/mol): -1886.8900700771