Molecule SMILES: CC1C2C(C)C1C2(C)C
Rotational constants A, B, C (GHz): 2.5512, 1.3972, 1.03532
Dipole moment mu (Debye): 0.0503
Isotropic polarizability alpha (Bohr^3): 94.15
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3653
Electronic spatial extent r2 (Bohr^2): 1299.8671
Zero-point vibrational energy (Hartree): 0.227774
Internal energy at 0 K (Hartree): -352.296163
Internal energy at 298.15 K (Hartree): -352.28582
Enthalpy at 298.15 K (Hartree): -352.284876
Free energy at 298.15 K (Hartree): -352.331
Heat capacity at 298.15 K (cal/mol K): 39.517
Atomization energy at 0 K (kcal/mol): -2303.489530123
Atomization energy at 298.15 K (kcal/mol): -2319.2186707171
Atomization enthalpy at 298.15 K (kcal/mol): -2333.445554765
Atomization free energy at 298.15 K (kcal/mol): -2136.2383013351