Molecule SMILES: CCCC1(C)CC1C
Rotational constants A, B, C (GHz): 2.96449, 1.19575, 1.00439
Dipole moment mu (Debye): 0.0735
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1329.4031
Zero-point vibrational energy (Hartree): 0.221807
Internal energy at 0 K (Hartree): -314.274216
Internal energy at 298.15 K (Hartree): -314.264035
Enthalpy at 298.15 K (Hartree): -314.263091
Free energy at 298.15 K (Hartree): -314.309112
Heat capacity at 298.15 K (cal/mol K): 37.648
Atomization energy at 0 K (kcal/mol): -2193.5656410481
Atomization energy at 298.15 K (kcal/mol): -2208.507257847
Atomization enthalpy at 298.15 K (kcal/mol): -2222.141773399
Atomization free energy at 298.15 K (kcal/mol): -2035.4785536961