Molecule SMILES: CCc1c(c(on1)C)C
Rotational constants A, B, C (GHz): 2.85849, 1.22275, 0.93055
Dipole moment mu (Debye): 3.1916
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1325.6888
Zero-point vibrational energy (Hartree): 0.169443
Internal energy at 0 K (Hartree): -403.173012
Internal energy at 298.15 K (Hartree): -403.163072
Enthalpy at 298.15 K (Hartree): -403.162128
Free energy at 298.15 K (Hartree): -403.20845
Heat capacity at 298.15 K (cal/mol K): 35.143
Atomization energy at 0 K (kcal/mol): -1941.6163849851
Atomization energy at 298.15 K (kcal/mol): -1953.154392968
Atomization enthalpy at 298.15 K (kcal/mol): -1964.416296991
Atomization free energy at 298.15 K (kcal/mol): -1807.6055629451