Molecule SMILES: C1C2CC3CC1C2C3
Rotational constants A, B, C (GHz): 3.19349, 2.58695, 2.37786
Dipole moment mu (Debye): 0.157
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3551
Electronic spatial extent r2 (Bohr^2): 741.2699
Zero-point vibrational energy (Hartree): 0.182612
Internal energy at 0 K (Hartree): -311.887112
Internal energy at 298.15 K (Hartree): -311.881523
Enthalpy at 298.15 K (Hartree): -311.880579
Free energy at 298.15 K (Hartree): -311.916266
Heat capacity at 298.15 K (cal/mol K): 25.091
Atomization energy at 0 K (kcal/mol): -1951.33963694
Atomization energy at 298.15 K (kcal/mol): -1965.6085640911
Atomization enthalpy at 298.15 K (kcal/mol): -1976.871095623
Atomization free energy at 298.15 K (kcal/mol): -1816.3913164541