Molecule SMILES: c1conc1O
Rotational constants A, B, C (GHz): 9.52134, 3.75318, 2.69202
Dipole moment mu (Debye): 1.6519
Isotropic polarizability alpha (Bohr^3): 40.1
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 438.1162
Zero-point vibrational energy (Hartree): 0.062841
Internal energy at 0 K (Hartree): -321.219665
Internal energy at 298.15 K (Hartree): -321.215152
Enthalpy at 298.15 K (Hartree): -321.214207
Free energy at 298.15 K (Hartree): -321.247368
Heat capacity at 298.15 K (cal/mol K): 16.549
Atomization energy at 0 K (kcal/mol): -919.621342099
Atomization energy at 298.15 K (kcal/mol): -924.788251205
Atomization enthalpy at 298.15 K (kcal/mol): -929.528454191
Atomization free energy at 298.15 K (kcal/mol): -861.365916575