Molecule SMILES: CC1C=CC=CC=C1C
Rotational constants A, B, C (GHz): 2.27125, 1.5769, 1.24051
Dipole moment mu (Debye): 0.6226
Isotropic polarizability alpha (Bohr^3): 94.61
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1143.4318
Zero-point vibrational energy (Hartree): 0.18372
Internal energy at 0 K (Hartree): -349.984534
Internal energy at 298.15 K (Hartree): -349.975845
Enthalpy at 298.15 K (Hartree): -349.974901
Free energy at 298.15 K (Hartree): -350.017263
Heat capacity at 298.15 K (cal/mol K): 34.169
Atomization energy at 0 K (kcal/mol): -2108.62476779
Atomization energy at 298.15 K (kcal/mol): -2121.8375972941
Atomization enthalpy at 298.15 K (kcal/mol): -2133.692497322
Atomization free energy at 298.15 K (kcal/mol): -1966.7926735741