Molecule SMILES: CCCC12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.76662, 0.92167, 0.88058
Dipole moment mu (Debye): 0.0787
Isotropic polarizability alpha (Bohr^3): 92.65
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3654
Electronic spatial extent r2 (Bohr^2): 1496.7972
Zero-point vibrational energy (Hartree): 0.230992
Internal energy at 0 K (Hartree): -352.361714
Internal energy at 298.15 K (Hartree): -352.352703
Enthalpy at 298.15 K (Hartree): -352.351759
Free energy at 298.15 K (Hartree): -352.395657
Heat capacity at 298.15 K (cal/mol K): 35.672
Atomization energy at 0 K (kcal/mol): -2344.6233725821
Atomization energy at 298.15 K (kcal/mol): -2361.1883551641
Atomization enthalpy at 298.15 K (kcal/mol): -2375.415239212
Atomization free energy at 298.15 K (kcal/mol): -2176.8111507481