Molecule SMILES: CC1C2C3C2C2C3C12C
Rotational constants A, B, C (GHz): 2.50144, 2.0744, 1.43771
Dipole moment mu (Debye): 0.0573
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 990.7213
Zero-point vibrational energy (Hartree): 0.183544
Internal energy at 0 K (Hartree): -349.920995
Internal energy at 298.15 K (Hartree): -349.913313
Enthalpy at 298.15 K (Hartree): -349.912368
Free energy at 298.15 K (Hartree): -349.952471
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -2068.753473439
Atomization energy at 298.15 K (kcal/mol): -2082.5982045061
Atomization enthalpy at 298.15 K (kcal/mol): -2094.452477025
Atomization free energy at 298.15 K (kcal/mol): -1926.1351104461