Molecule SMILES: CC1=CC2C3CC1C23C
Rotational constants A, B, C (GHz): 2.89235, 1.42043, 1.38112
Dipole moment mu (Debye): 0.4404
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1099.12
Zero-point vibrational energy (Hartree): 0.183267
Internal energy at 0 K (Hartree): -349.943069
Internal energy at 298.15 K (Hartree): -349.934903
Enthalpy at 298.15 K (Hartree): -349.933959
Free energy at 298.15 K (Hartree): -349.975202
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -2082.605107105
Atomization energy at 298.15 K (kcal/mol): -2096.1461238161
Atomization enthalpy at 298.15 K (kcal/mol): -2108.001023844
Atomization free energy at 298.15 K (kcal/mol): -1940.3990175251