Molecule SMILES: CCc1c(cno1)C
Rotational constants A, B, C (GHz): 3.00861, 1.85412, 1.24377
Dipole moment mu (Debye): 3.3016
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 999.1241
Zero-point vibrational energy (Hartree): 0.141947
Internal energy at 0 K (Hartree): -363.875559
Internal energy at 298.15 K (Hartree): -363.867333
Enthalpy at 298.15 K (Hartree): -363.866388
Free energy at 298.15 K (Hartree): -363.909097
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1659.1526212701
Atomization energy at 298.15 K (kcal/mol): -1669.099893938
Atomization enthalpy at 298.15 K (kcal/mol): -1678.582809946
Atomization free energy at 298.15 K (kcal/mol): -1546.4476123071