Molecule SMILES: c1conc1C=O
Rotational constants A, B, C (GHz): 8.5356, 2.03733, 1.64475
Dipole moment mu (Debye): 4.8782
Isotropic polarizability alpha (Bohr^3): 50.12
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 672.7102
Zero-point vibrational energy (Hartree): 0.067056
Internal energy at 0 K (Hartree): -359.306313
Internal energy at 298.15 K (Hartree): -359.300767
Enthalpy at 298.15 K (Hartree): -359.299823
Free energy at 298.15 K (Hartree): -359.336004
Heat capacity at 298.15 K (cal/mol K): 19.145
Atomization energy at 0 K (kcal/mol): -1070.145690983
Atomization energy at 298.15 K (kcal/mol): -1075.553563545
Atomization enthalpy at 298.15 K (kcal/mol): -1080.886762536
Atomization free energy at 298.15 K (kcal/mol): -1004.0106349461