Molecule SMILES: N=C1C=NOC(C=O)=C1
Rotational constants A, B, C (GHz): 3.92207, 1.19619, 0.91663
Dipole moment mu (Debye): 2.4527
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0971
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1163.5097
Zero-point vibrational energy (Hartree): 0.089124
Internal energy at 0 K (Hartree): -452.721879
Internal energy at 298.15 K (Hartree): -452.714569
Enthalpy at 298.15 K (Hartree): -452.713625
Free energy at 298.15 K (Hartree): -452.754115
Heat capacity at 298.15 K (cal/mol K): 26.655
Atomization energy at 0 K (kcal/mol): -1374.274202923
Atomization energy at 298.15 K (kcal/mol): -1381.24143535
Atomization enthalpy at 298.15 K (kcal/mol): -1388.352367338
Atomization free energy at 298.15 K (kcal/mol): -1284.488332676