Molecule SMILES: CCCC1CC1CC
Rotational constants A, B, C (GHz): 4.56135, 0.82818, 0.7632
Dipole moment mu (Debye): 0.0956
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3535
Electronic spatial extent r2 (Bohr^2): 1628.5479
Zero-point vibrational energy (Hartree): 0.222675
Internal energy at 0 K (Hartree): -314.271729
Internal energy at 298.15 K (Hartree): -314.261686
Enthalpy at 298.15 K (Hartree): -314.260742
Free energy at 298.15 K (Hartree): -314.307125
Heat capacity at 298.15 K (cal/mol K): 36.563
Atomization energy at 0 K (kcal/mol): -2192.005026165
Atomization energy at 298.15 K (kcal/mol): -2207.0332392061
Atomization enthalpy at 298.15 K (kcal/mol): -2220.667754758
Atomization free energy at 298.15 K (kcal/mol): -2034.231693313