Molecule SMILES: N=C1ON=CC=C1C=O
Rotational constants A, B, C (GHz): 2.86958, 1.51704, 0.9924
Dipole moment mu (Debye): 1.8641
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.1155
HOMO-LUMO gap (Hartree): 0.1419
Electronic spatial extent r2 (Bohr^2): 1080.0803
Zero-point vibrational energy (Hartree): 0.089055
Internal energy at 0 K (Hartree): -452.732467
Internal energy at 298.15 K (Hartree): -452.725052
Enthalpy at 298.15 K (Hartree): -452.724108
Free energy at 298.15 K (Hartree): -452.764933
Heat capacity at 298.15 K (cal/mol K): 26.812
Atomization energy at 0 K (kcal/mol): -1380.918268215
Atomization energy at 298.15 K (kcal/mol): -1387.8196121971
Atomization enthalpy at 298.15 K (kcal/mol): -1394.930544185
Atomization free energy at 298.15 K (kcal/mol): -1291.276725038