Molecule SMILES: CC1C2C3C4C2C1C34C
Rotational constants A, B, C (GHz): 3.32722, 1.52515, 1.32799
Dipole moment mu (Debye): 0.1641
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1065.5983
Zero-point vibrational energy (Hartree): 0.183181
Internal energy at 0 K (Hartree): -349.891091
Internal energy at 298.15 K (Hartree): -349.883405
Enthalpy at 298.15 K (Hartree): -349.882461
Free energy at 298.15 K (Hartree): -349.922652
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -2049.9884443031
Atomization energy at 298.15 K (kcal/mol): -2063.8306653341
Atomization enthalpy at 298.15 K (kcal/mol): -2075.685565362
Atomization free energy at 298.15 K (kcal/mol): -1907.4234195751