Molecule SMILES: CCCC1CC1(C)C
Rotational constants A, B, C (GHz): 4.39584, 0.92297, 0.86859
Dipole moment mu (Debye): 0.0649
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1486.347
Zero-point vibrational energy (Hartree): 0.221692
Internal energy at 0 K (Hartree): -314.275876
Internal energy at 298.15 K (Hartree): -314.2657
Enthalpy at 298.15 K (Hartree): -314.264756
Free energy at 298.15 K (Hartree): -314.31075
Heat capacity at 298.15 K (cal/mol K): 37.645
Atomization energy at 0 K (kcal/mol): -2194.607305988
Atomization energy at 298.15 K (kcal/mol): -2209.552060332
Atomization enthalpy at 298.15 K (kcal/mol): -2223.186575884
Atomization free energy at 298.15 K (kcal/mol): -2036.506413438