Molecule SMILES: N=C1OCC=C2COC12
Rotational constants A, B, C (GHz): 2.4825, 1.9507, 1.16919
Dipole moment mu (Debye): 4.474
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1010.2407
Zero-point vibrational energy (Hartree): 0.125358
Internal energy at 0 K (Hartree): -437.856386
Internal energy at 298.15 K (Hartree): -437.849034
Enthalpy at 298.15 K (Hartree): -437.84809
Free energy at 298.15 K (Hartree): -437.88855
Heat capacity at 298.15 K (cal/mol K): 27.827
Atomization energy at 0 K (kcal/mol): -1606.940107416
Atomization energy at 298.15 K (kcal/mol): -1616.547270206
Atomization enthalpy at 298.15 K (kcal/mol): -1625.437190209
Atomization free energy at 298.15 K (kcal/mol): -1497.360720782