Molecule SMILES: C(C1CC1)C1C2CC1C2
Rotational constants A, B, C (GHz): 4.57333, 0.8428, 0.80919
Dipole moment mu (Debye): 0.0705
Isotropic polarizability alpha (Bohr^3): 90.71
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.3642
Electronic spatial extent r2 (Bohr^2): 1534.2669
Zero-point vibrational energy (Hartree): 0.207611
Internal energy at 0 K (Hartree): -351.088577
Internal energy at 298.15 K (Hartree): -351.08031
Enthalpy at 298.15 K (Hartree): -351.079365
Free energy at 298.15 K (Hartree): -351.122273
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -2173.570066763
Atomization energy at 298.15 K (kcal/mol): -2188.8248105531
Atomization enthalpy at 298.15 K (kcal/mol): -2201.865075082
Atomization free energy at 298.15 K (kcal/mol): -2018.9738119781