Molecule SMILES: CC1CC(C)C(C)(C)C1
Rotational constants A, B, C (GHz): 2.20742, 1.26526, 1.02064
Dipole moment mu (Debye): 0.1315
Isotropic polarizability alpha (Bohr^3): 95.28
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3657
Electronic spatial extent r2 (Bohr^2): 1389.2072
Zero-point vibrational energy (Hartree): 0.251669
Internal energy at 0 K (Hartree): -353.591062
Internal energy at 298.15 K (Hartree): -353.580557
Enthalpy at 298.15 K (Hartree): -353.579613
Free energy at 298.15 K (Hartree): -353.625995
Heat capacity at 298.15 K (cal/mol K): 41.345
Atomization energy at 0 K (kcal/mol): -2488.1986868001
Atomization energy at 298.15 K (kcal/mol): -2505.6032764241
Atomization enthalpy at 298.15 K (kcal/mol): -2521.016152482
Atomization free energy at 298.15 K (kcal/mol): -2307.636737104