Molecule SMILES: c1cnoc1OC=O
Rotational constants A, B, C (GHz): 8.00003, 1.26514, 1.1064
Dipole moment mu (Debye): 2.6924
Isotropic polarizability alpha (Bohr^3): 55.31
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 963.9456
Zero-point vibrational energy (Hartree): 0.071798
Internal energy at 0 K (Hartree): -434.540884
Internal energy at 298.15 K (Hartree): -434.534348
Enthalpy at 298.15 K (Hartree): -434.533404
Free energy at 298.15 K (Hartree): -434.572503
Heat capacity at 298.15 K (cal/mol K): 22.457
Atomization energy at 0 K (kcal/mol): -1176.8172009111
Atomization energy at 298.15 K (kcal/mol): -1182.492392307
Atomization enthalpy at 298.15 K (kcal/mol): -1188.417959794
Atomization free energy at 298.15 K (kcal/mol): -1102.508840149