Molecule SMILES: CC1C(C)C1C(C)(C)C
Rotational constants A, B, C (GHz): 2.08384, 1.24751, 1.07197
Dipole moment mu (Debye): 0.1065
Isotropic polarizability alpha (Bohr^3): 95.99
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1378.2888
Zero-point vibrational energy (Hartree): 0.250107
Internal energy at 0 K (Hartree): -353.550893
Internal energy at 298.15 K (Hartree): -353.539554
Enthalpy at 298.15 K (Hartree): -353.53861
Free energy at 298.15 K (Hartree): -353.586657
Heat capacity at 298.15 K (cal/mol K): 43.491
Atomization energy at 0 K (kcal/mol): -2462.992277779
Atomization energy at 298.15 K (kcal/mol): -2479.8735248971
Atomization enthalpy at 298.15 K (kcal/mol): -2495.286400955
Atomization free energy at 298.15 K (kcal/mol): -2282.9517880621