Molecule SMILES: O1CC2(C1)C1C=CC2C1
Rotational constants A, B, C (GHz): 3.46052, 1.50168, 1.33104
Dipole moment mu (Debye): 1.8627
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1008.1932
Zero-point vibrational energy (Hartree): 0.160872
Internal energy at 0 K (Hartree): -385.827998
Internal energy at 298.15 K (Hartree): -385.820864
Enthalpy at 298.15 K (Hartree): -385.81992
Free energy at 298.15 K (Hartree): -385.859703
Heat capacity at 298.15 K (cal/mol K): 28.793
Atomization energy at 0 K (kcal/mol): -1874.063786117
Atomization energy at 298.15 K (kcal/mol): -1886.4746591191
Atomization enthalpy at 298.15 K (kcal/mol): -1897.143567137
Atomization free energy at 298.15 K (kcal/mol): -1744.704060785