Molecule SMILES: O=C1CC2(C1)C1CCC21
Rotational constants A, B, C (GHz): 4.49702, 1.04999, 0.9936
Dipole moment mu (Debye): 3.0166
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1234.159
Zero-point vibrational energy (Hartree): 0.158867
Internal energy at 0 K (Hartree): -385.866367
Internal energy at 298.15 K (Hartree): -385.858524
Enthalpy at 298.15 K (Hartree): -385.85758
Free energy at 298.15 K (Hartree): -385.89915
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1898.1406789381
Atomization energy at 298.15 K (kcal/mol): -1910.106648059
Atomization enthalpy at 298.15 K (kcal/mol): -1920.775556077
Atomization free energy at 298.15 K (kcal/mol): -1769.457408308