Molecule SMILES: N=COC1=CON=N1
Rotational constants A, B, C (GHz): 8.24274, 1.23808, 1.08359
Dipole moment mu (Debye): 1.2604
Isotropic polarizability alpha (Bohr^3): 56.19
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 983.4157
Zero-point vibrational energy (Hartree): 0.071752
Internal energy at 0 K (Hartree): -430.676628
Internal energy at 298.15 K (Hartree): -430.669994
Enthalpy at 298.15 K (Hartree): -430.66905
Free energy at 298.15 K (Hartree): -430.708584
Heat capacity at 298.15 K (cal/mol K): 22.729
Atomization energy at 0 K (kcal/mol): -1101.122672768
Atomization energy at 298.15 K (kcal/mol): -1106.735740773
Atomization enthalpy at 298.15 K (kcal/mol): -1112.66130826
Atomization free energy at 298.15 K (kcal/mol): -1026.665592373