Molecule SMILES: N=COC1=NON=C1
Rotational constants A, B, C (GHz): 8.45004, 1.23097, 1.07445
Dipole moment mu (Debye): 1.2087
Isotropic polarizability alpha (Bohr^3): 55.7
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 988.5115
Zero-point vibrational energy (Hartree): 0.072037
Internal energy at 0 K (Hartree): -430.662493
Internal energy at 298.15 K (Hartree): -430.65584
Enthalpy at 298.15 K (Hartree): -430.654896
Free energy at 298.15 K (Hartree): -430.695118
Heat capacity at 298.15 K (cal/mol K): 22.478
Atomization energy at 0 K (kcal/mol): -1092.252833053
Atomization energy at 298.15 K (kcal/mol): -1097.853978387
Atomization enthalpy at 298.15 K (kcal/mol): -1103.779545874
Atomization free energy at 298.15 K (kcal/mol): -1018.215556179