Molecule SMILES: CC12C=CC3CC1C2C3
Rotational constants A, B, C (GHz): 2.84312, 1.79526, 1.5516
Dipole moment mu (Debye): 0.3934
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 978.0962
Zero-point vibrational energy (Hartree): 0.186048
Internal energy at 0 K (Hartree): -349.982046
Internal energy at 298.15 K (Hartree): -349.97496
Enthalpy at 298.15 K (Hartree): -349.974016
Free energy at 298.15 K (Hartree): -350.012812
Heat capacity at 298.15 K (cal/mol K): 30.589
Atomization energy at 0 K (kcal/mol): -2107.0635253981
Atomization energy at 298.15 K (kcal/mol): -2121.2822518291
Atomization enthalpy at 298.15 K (kcal/mol): -2133.137151857
Atomization free energy at 298.15 K (kcal/mol): -1963.9996310151