Molecule SMILES: c1conc1OC=O
Rotational constants A, B, C (GHz): 8.0692, 1.23685, 1.08429
Dipole moment mu (Debye): 3.973
Isotropic polarizability alpha (Bohr^3): 54.21
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 977.7012
Zero-point vibrational energy (Hartree): 0.072034
Internal energy at 0 K (Hartree): -434.542025
Internal energy at 298.15 K (Hartree): -434.535577
Enthalpy at 298.15 K (Hartree): -434.534633
Free energy at 298.15 K (Hartree): -434.573398
Heat capacity at 298.15 K (cal/mol K): 22.339
Atomization energy at 0 K (kcal/mol): -1177.5331886801
Atomization energy at 298.15 K (kcal/mol): -1183.263600868
Atomization enthalpy at 298.15 K (kcal/mol): -1189.189168355
Atomization free energy at 298.15 K (kcal/mol): -1103.070460704