Molecule SMILES: O=C1CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.80106, 1.93873, 1.63489
Dipole moment mu (Debye): 2.8605
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 841.2312
Zero-point vibrational energy (Hartree): 0.15609
Internal energy at 0 K (Hartree): -347.828484
Internal energy at 298.15 K (Hartree): -347.821923
Enthalpy at 298.15 K (Hartree): -347.820979
Free energy at 298.15 K (Hartree): -347.859365
Heat capacity at 298.15 K (cal/mol K): 26.482
Atomization energy at 0 K (kcal/mol): -1778.216806439
Atomization energy at 298.15 K (kcal/mol): -1790.0980618451
Atomization enthalpy at 298.15 K (kcal/mol): -1800.174601367
Atomization free energy at 298.15 K (kcal/mol): -1657.4671320961