Molecule SMILES: N=C1C=CC(=O)ON=C1
Rotational constants A, B, C (GHz): 3.47039, 1.36875, 0.9816
Dipole moment mu (Debye): 3.2769
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.103
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1094.9503
Zero-point vibrational energy (Hartree): 0.08941
Internal energy at 0 K (Hartree): -452.718118
Internal energy at 298.15 K (Hartree): -452.710744
Enthalpy at 298.15 K (Hartree): -452.7098
Free energy at 298.15 K (Hartree): -452.751393
Heat capacity at 298.15 K (cal/mol K): 26.657
Atomization energy at 0 K (kcal/mol): -1371.9141415741
Atomization energy at 298.15 K (kcal/mol): -1378.841213425
Atomization enthalpy at 298.15 K (kcal/mol): -1385.952145413
Atomization free energy at 298.15 K (kcal/mol): -1282.780253178