Molecule SMILES: CC12CC1C=CCC=C2
Rotational constants A, B, C (GHz): 2.58694, 1.54815, 1.13666
Dipole moment mu (Debye): 0.1251
Isotropic polarizability alpha (Bohr^3): 91.35
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1159.7562
Zero-point vibrational energy (Hartree): 0.184055
Internal energy at 0 K (Hartree): -349.955095
Internal energy at 298.15 K (Hartree): -349.946769
Enthalpy at 298.15 K (Hartree): -349.945825
Free energy at 298.15 K (Hartree): -349.987842
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -2090.151530339
Atomization energy at 298.15 K (kcal/mol): -2103.5921456101
Atomization enthalpy at 298.15 K (kcal/mol): -2115.447045638
Atomization free energy at 298.15 K (kcal/mol): -1948.3307312851