Molecule SMILES: O=CC1C2CC2C11CC1
Rotational constants A, B, C (GHz): 2.10299, 1.86736, 1.27574
Dipole moment mu (Debye): 2.6612
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1055.3304
Zero-point vibrational energy (Hartree): 0.158472
Internal energy at 0 K (Hartree): -385.850857
Internal energy at 298.15 K (Hartree): -385.842632
Enthalpy at 298.15 K (Hartree): -385.841688
Free energy at 298.15 K (Hartree): -385.884413
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1888.4080143481
Atomization energy at 298.15 K (kcal/mol): -1900.134275031
Atomization enthalpy at 298.15 K (kcal/mol): -1910.803183049
Atomization free energy at 298.15 K (kcal/mol): -1760.2098081751