Molecule SMILES: N=C1OC2COC1C=C2
Rotational constants A, B, C (GHz): 2.72521, 1.81066, 1.78752
Dipole moment mu (Debye): 3.4403
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 868.0198
Zero-point vibrational energy (Hartree): 0.127336
Internal energy at 0 K (Hartree): -437.891459
Internal energy at 298.15 K (Hartree): -437.884974
Enthalpy at 298.15 K (Hartree): -437.88403
Free energy at 298.15 K (Hartree): -437.922102
Heat capacity at 298.15 K (cal/mol K): 26.508
Atomization energy at 0 K (kcal/mol): -1628.948730573
Atomization energy at 298.15 K (kcal/mol): -1639.099943666
Atomization enthalpy at 298.15 K (kcal/mol): -1647.989863669
Atomization free energy at 298.15 K (kcal/mol): -1518.41490275