Molecule SMILES: CC1C2C3C1C2C3(C)C
Rotational constants A, B, C (GHz): 3.82652, 1.1749, 1.07836
Dipole moment mu (Debye): 0.0089
Isotropic polarizability alpha (Bohr^3): 90.39
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3659
Electronic spatial extent r2 (Bohr^2): 1260.5781
Zero-point vibrational energy (Hartree): 0.204789
Internal energy at 0 K (Hartree): -351.091595
Internal energy at 298.15 K (Hartree): -351.082754
Enthalpy at 298.15 K (Hartree): -351.08181
Free energy at 298.15 K (Hartree): -351.124242
Heat capacity at 298.15 K (cal/mol K): 35.579
Atomization energy at 0 K (kcal/mol): -2175.463888925
Atomization energy at 298.15 K (kcal/mol): -2190.3584425491
Atomization enthalpy at 298.15 K (kcal/mol): -2203.399334587
Atomization free energy at 298.15 K (kcal/mol): -2020.209377199