Molecule SMILES: C1CCC(=CC1)C2CC2
Rotational constants A, B, C (GHz): 3.49396, 1.03531, 0.87811
Dipole moment mu (Debye): 0.2149
Isotropic polarizability alpha (Bohr^3): 92.5
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1419.4624
Zero-point vibrational energy (Hartree): 0.208198
Internal energy at 0 K (Hartree): -351.168181
Internal energy at 298.15 K (Hartree): -351.159595
Enthalpy at 298.15 K (Hartree): -351.158651
Free energy at 298.15 K (Hartree): -351.201654
Heat capacity at 298.15 K (cal/mol K): 33.881
Atomization energy at 0 K (kcal/mol): -2223.522293199
Atomization energy at 298.15 K (kcal/mol): -2238.5768616181
Atomization enthalpy at 298.15 K (kcal/mol): -2251.617753656
Atomization free energy at 298.15 K (kcal/mol): -2068.7861039071