Molecule SMILES: CC1CCC(C)C1(C)C
Rotational constants A, B, C (GHz): 2.09359, 1.49314, 1.12068
Dipole moment mu (Debye): 0.1101
Isotropic polarizability alpha (Bohr^3): 94.55
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3562
Electronic spatial extent r2 (Bohr^2): 1290.5653
Zero-point vibrational energy (Hartree): 0.251797
Internal energy at 0 K (Hartree): -353.589735
Internal energy at 298.15 K (Hartree): -353.579141
Enthalpy at 298.15 K (Hartree): -353.578197
Free energy at 298.15 K (Hartree): -353.624208
Heat capacity at 298.15 K (cal/mol K): 41.501
Atomization energy at 0 K (kcal/mol): -2487.3659823571
Atomization energy at 298.15 K (kcal/mol): -2504.7147236801
Atomization enthalpy at 298.15 K (kcal/mol): -2520.127599738
Atomization free energy at 298.15 K (kcal/mol): -2306.5153785211