Molecule SMILES: CC1C2C3C4CC2C1C34
Rotational constants A, B, C (GHz): 3.59742, 1.68136, 1.52433
Dipole moment mu (Debye): 0.0112
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.3495
Electronic spatial extent r2 (Bohr^2): 964.5084
Zero-point vibrational energy (Hartree): 0.186618
Internal energy at 0 K (Hartree): -349.950101
Internal energy at 298.15 K (Hartree): -349.943505
Enthalpy at 298.15 K (Hartree): -349.942561
Free energy at 298.15 K (Hartree): -349.980569
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -2087.0177503931
Atomization energy at 298.15 K (kcal/mol): -2101.5439562341
Atomization enthalpy at 298.15 K (kcal/mol): -2113.398856262
Atomization free energy at 298.15 K (kcal/mol): -1943.7668583281