Molecule SMILES: CCCC1(CC1)CC
Rotational constants A, B, C (GHz): 2.56927, 1.32949, 1.02464
Dipole moment mu (Debye): 0.1475
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1299.2601
Zero-point vibrational energy (Hartree): 0.222491
Internal energy at 0 K (Hartree): -314.272354
Internal energy at 298.15 K (Hartree): -314.26245
Enthalpy at 298.15 K (Hartree): -314.261505
Free energy at 298.15 K (Hartree): -314.307241
Heat capacity at 298.15 K (cal/mol K): 36.843
Atomization energy at 0 K (kcal/mol): -2192.39721929
Atomization energy at 298.15 K (kcal/mol): -2207.5126560821
Atomization enthalpy at 298.15 K (kcal/mol): -2221.146544125
Atomization free energy at 298.15 K (kcal/mol): -2034.304484357