Molecule SMILES: CCCC1CC1C(C)C
Rotational constants A, B, C (GHz): 2.8889, 0.73393, 0.65873
Dipole moment mu (Debye): 0.1029
Isotropic polarizability alpha (Bohr^3): 97.28
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3486
Electronic spatial extent r2 (Bohr^2): 1910.952
Zero-point vibrational energy (Hartree): 0.2506
Internal energy at 0 K (Hartree): -353.561452
Internal energy at 298.15 K (Hartree): -353.55009
Enthalpy at 298.15 K (Hartree): -353.549146
Free energy at 298.15 K (Hartree): -353.598334
Heat capacity at 298.15 K (cal/mol K): 42.086
Atomization energy at 0 K (kcal/mol): -2469.61814531
Atomization energy at 298.15 K (kcal/mol): -2486.4849597211
Atomization enthalpy at 298.15 K (kcal/mol): -2501.897835779
Atomization free energy at 298.15 K (kcal/mol): -2290.2792106551