Molecule SMILES: O=C1C2CC3CC2C1C3
Rotational constants A, B, C (GHz): 3.14793, 1.67004, 1.58162
Dipole moment mu (Debye): 3.2758
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 930.2824
Zero-point vibrational energy (Hartree): 0.163482
Internal energy at 0 K (Hartree): -385.925438
Internal energy at 298.15 K (Hartree): -385.919042
Enthalpy at 298.15 K (Hartree): -385.918098
Free energy at 298.15 K (Hartree): -385.955981
Heat capacity at 298.15 K (cal/mol K): 27.265
Atomization energy at 0 K (kcal/mol): -1935.208263077
Atomization energy at 298.15 K (kcal/mol): -1948.082237721
Atomization enthalpy at 298.15 K (kcal/mol): -1958.751145739
Atomization free energy at 298.15 K (kcal/mol): -1805.119372287