Molecule SMILES: CC1C2CC3C=CC1C23
Rotational constants A, B, C (GHz): 2.47469, 1.9501, 1.59491
Dipole moment mu (Debye): 0.1955
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 966.7087
Zero-point vibrational energy (Hartree): 0.185552
Internal energy at 0 K (Hartree): -349.942672
Internal energy at 298.15 K (Hartree): -349.935507
Enthalpy at 298.15 K (Hartree): -349.934563
Free energy at 298.15 K (Hartree): -349.973782
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -2082.3559860321
Atomization energy at 298.15 K (kcal/mol): -2096.525139252
Atomization enthalpy at 298.15 K (kcal/mol): -2108.38003928
Atomization free energy at 298.15 K (kcal/mol): -1939.5079547451