Molecule SMILES: N=COC1=CON=C1
Rotational constants A, B, C (GHz): 7.93077, 1.18923, 1.05472
Dipole moment mu (Debye): 2.6
Isotropic polarizability alpha (Bohr^3): 58.91
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1022.8925
Zero-point vibrational energy (Hartree): 0.084158
Internal energy at 0 K (Hartree): -414.631029
Internal energy at 298.15 K (Hartree): -414.624376
Enthalpy at 298.15 K (Hartree): -414.623431
Free energy at 298.15 K (Hartree): -414.662769
Heat capacity at 298.15 K (cal/mol K): 23.342
Atomization energy at 0 K (kcal/mol): -1221.113061221
Atomization energy at 298.15 K (kcal/mol): -1227.603386808
Atomization enthalpy at 298.15 K (kcal/mol): -1234.121322791
Atomization free energy at 298.15 K (kcal/mol): -1140.143064915