Molecule SMILES: N=COC1OC(=N)C=C1
Rotational constants A, B, C (GHz): 4.18485, 0.99029, 0.85298
Dipole moment mu (Debye): 3.3231
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1306.9061
Zero-point vibrational energy (Hartree): 0.112978
Internal energy at 0 K (Hartree): -453.960601
Internal energy at 298.15 K (Hartree): -453.952687
Enthalpy at 298.15 K (Hartree): -453.951742
Free energy at 298.15 K (Hartree): -453.99414
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1523.731786507
Atomization energy at 298.15 K (kcal/mol): -1532.097108986
Atomization enthalpy at 298.15 K (kcal/mol): -1540.393405475
Atomization free energy at 298.15 K (kcal/mol): -1421.392598715