Molecule SMILES: N=C1C=CN=COC1=O
Rotational constants A, B, C (GHz): 2.72534, 1.78263, 1.08495
Dipole moment mu (Debye): 1.977
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1009.2293
Zero-point vibrational energy (Hartree): 0.090608
Internal energy at 0 K (Hartree): -452.774391
Internal energy at 298.15 K (Hartree): -452.767153
Enthalpy at 298.15 K (Hartree): -452.766209
Free energy at 298.15 K (Hartree): -452.807538
Heat capacity at 298.15 K (cal/mol K): 26.089
Atomization energy at 0 K (kcal/mol): -1407.225955531
Atomization energy at 298.15 K (kcal/mol): -1414.238368606
Atomization enthalpy at 298.15 K (kcal/mol): -1421.349300594
Atomization free energy at 298.15 K (kcal/mol): -1318.011745983