Molecule SMILES: CCC(C)C(C)C1CC1
Rotational constants A, B, C (GHz): 2.91116, 0.9044, 0.73623
Dipole moment mu (Debye): 0.0884
Isotropic polarizability alpha (Bohr^3): 96.29
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3603
Electronic spatial extent r2 (Bohr^2): 1678.9775
Zero-point vibrational energy (Hartree): 0.250683
Internal energy at 0 K (Hartree): -353.554493
Internal energy at 298.15 K (Hartree): -353.543256
Enthalpy at 298.15 K (Hartree): -353.542312
Free energy at 298.15 K (Hartree): -353.591204
Heat capacity at 298.15 K (cal/mol K): 42.124
Atomization energy at 0 K (kcal/mol): -2465.251310179
Atomization energy at 298.15 K (kcal/mol): -2482.1965632151
Atomization enthalpy at 298.15 K (kcal/mol): -2497.609439273
Atomization free energy at 298.15 K (kcal/mol): -2285.8050714851