Molecule SMILES: C1CC1C1CC2CC12
Rotational constants A, B, C (GHz): 4.90945, 1.35421, 1.21872
Dipole moment mu (Debye): 0.2056
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1061.2447
Zero-point vibrational energy (Hartree): 0.178504
Internal energy at 0 K (Hartree): -311.824081
Internal energy at 298.15 K (Hartree): -311.816719
Enthalpy at 298.15 K (Hartree): -311.815775
Free energy at 298.15 K (Hartree): -311.855884
Heat capacity at 298.15 K (cal/mol K): 29.123
Atomization energy at 0 K (kcal/mol): -1911.787117161
Atomization energy at 298.15 K (kcal/mol): -1924.943470855
Atomization enthalpy at 298.15 K (kcal/mol): -1936.206002387
Atomization free energy at 298.15 K (kcal/mol): -1778.501068016