Molecule SMILES: O=CC1C2CC1C21CC1
Rotational constants A, B, C (GHz): 4.03251, 1.07546, 0.95516
Dipole moment mu (Debye): 3.0798
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1257.2572
Zero-point vibrational energy (Hartree): 0.159044
Internal energy at 0 K (Hartree): -385.822388
Internal energy at 298.15 K (Hartree): -385.814474
Enthalpy at 298.15 K (Hartree): -385.81353
Free energy at 298.15 K (Hartree): -385.855058
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1870.543460627
Atomization energy at 298.15 K (kcal/mol): -1882.464876609
Atomization enthalpy at 298.15 K (kcal/mol): -1893.133784627
Atomization free energy at 298.15 K (kcal/mol): -1741.7892814801