Molecule SMILES: CC1=CC2CC2CCC1
Rotational constants A, B, C (GHz): 2.50721, 1.46279, 1.1274
Dipole moment mu (Debye): 0.3414
Isotropic polarizability alpha (Bohr^3): 91.57
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1207.3966
Zero-point vibrational energy (Hartree): 0.208262
Internal energy at 0 K (Hartree): -351.155778
Internal energy at 298.15 K (Hartree): -351.147165
Enthalpy at 298.15 K (Hartree): -351.146221
Free energy at 298.15 K (Hartree): -351.188638
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -2215.739299072
Atomization energy at 298.15 K (kcal/mol): -2230.7769247481
Atomization enthalpy at 298.15 K (kcal/mol): -2243.817816786
Atomization free energy at 298.15 K (kcal/mol): -2060.6184467631