Molecule SMILES: CCCC1CC2CC12C
Rotational constants A, B, C (GHz): 3.10524, 0.87265, 0.79489
Dipole moment mu (Debye): 0.3153
Isotropic polarizability alpha (Bohr^3): 93.38
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1623.8159
Zero-point vibrational energy (Hartree): 0.228387
Internal energy at 0 K (Hartree): -352.342445
Internal energy at 298.15 K (Hartree): -352.33236
Enthalpy at 298.15 K (Hartree): -352.331416
Free energy at 298.15 K (Hartree): -352.377568
Heat capacity at 298.15 K (cal/mol K): 38.318
Atomization energy at 0 K (kcal/mol): -2332.531901661
Atomization energy at 298.15 K (kcal/mol): -2348.4229395771
Atomization enthalpy at 298.15 K (kcal/mol): -2362.649823625
Atomization free energy at 298.15 K (kcal/mol): -2165.4601404471