Molecule SMILES: c1c(nco1)OC=O
Rotational constants A, B, C (GHz): 8.28013, 1.22834, 1.07759
Dipole moment mu (Debye): 3.7903
Isotropic polarizability alpha (Bohr^3): 54.09
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 978.7762
Zero-point vibrational energy (Hartree): 0.072552
Internal energy at 0 K (Hartree): -434.577111
Internal energy at 298.15 K (Hartree): -434.570621
Enthalpy at 298.15 K (Hartree): -434.569677
Free energy at 298.15 K (Hartree): -434.608798
Heat capacity at 298.15 K (cal/mol K): 22.196
Atomization energy at 0 K (kcal/mol): -1199.5499694541
Atomization energy at 298.15 K (kcal/mol): -1205.254026264
Atomization enthalpy at 298.15 K (kcal/mol): -1211.179593751
Atomization free energy at 298.15 K (kcal/mol): -1125.284279304