Molecule SMILES: N=C1OC=CC(=O)O1
Rotational constants A, B, C (GHz): 3.98213, 2.10754, 1.37815
Dipole moment mu (Debye): 5.1549
Isotropic polarizability alpha (Bohr^3): 56.12
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 798.0616
Zero-point vibrational energy (Hartree): 0.072733
Internal energy at 0 K (Hartree): -434.584033
Internal energy at 298.15 K (Hartree): -434.577783
Enthalpy at 298.15 K (Hartree): -434.576839
Free energy at 298.15 K (Hartree): -434.615035
Heat capacity at 298.15 K (cal/mol K): 22.617
Atomization energy at 0 K (kcal/mol): -1203.893586752
Atomization energy at 298.15 K (kcal/mol): -1209.748245722
Atomization enthalpy at 298.15 K (kcal/mol): -1215.673813209
Atomization free energy at 298.15 K (kcal/mol): -1129.198052937