Molecule SMILES: CC1C=CC2C3CC3C12
Rotational constants A, B, C (GHz): 2.60119, 1.81043, 1.4069
Dipole moment mu (Debye): 0.2884
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1017.0589
Zero-point vibrational energy (Hartree): 0.18486
Internal energy at 0 K (Hartree): -349.934333
Internal energy at 298.15 K (Hartree): -349.926833
Enthalpy at 298.15 K (Hartree): -349.925888
Free energy at 298.15 K (Hartree): -349.965808
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -2077.123188481
Atomization energy at 298.15 K (kcal/mol): -2091.0821261861
Atomization enthalpy at 298.15 K (kcal/mol): -2102.936398705
Atomization free energy at 298.15 K (kcal/mol): -1934.504197979