Molecule SMILES: CCCC(C)C1CC1C
Rotational constants A, B, C (GHz): 3.03102, 0.74021, 0.66989
Dipole moment mu (Debye): 0.1114
Isotropic polarizability alpha (Bohr^3): 97
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3472
Electronic spatial extent r2 (Bohr^2): 1874.5965
Zero-point vibrational energy (Hartree): 0.250477
Internal energy at 0 K (Hartree): -353.559971
Internal energy at 298.15 K (Hartree): -353.548527
Enthalpy at 298.15 K (Hartree): -353.547583
Free energy at 298.15 K (Hartree): -353.596998
Heat capacity at 298.15 K (cal/mol K): 42.192
Atomization energy at 0 K (kcal/mol): -2468.6888044811
Atomization energy at 298.15 K (kcal/mol): -2485.5041631541
Atomization enthalpy at 298.15 K (kcal/mol): -2500.917039212
Atomization free energy at 298.15 K (kcal/mol): -2289.440858631