Molecule SMILES: OCC1OC=NCC1O
Rotational constants A, B, C (GHz): 2.80865, 1.32458, 1.05286
Dipole moment mu (Debye): 0.5738
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1153.3164
Zero-point vibrational energy (Hartree): 0.148305
Internal energy at 0 K (Hartree): -476.223516
Internal energy at 298.15 K (Hartree): -476.214781
Enthalpy at 298.15 K (Hartree): -476.213837
Free energy at 298.15 K (Hartree): -476.257134
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1700.2990139091
Atomization energy at 298.15 K (kcal/mol): -1710.814809731
Atomization enthalpy at 298.15 K (kcal/mol): -1720.890721744
Atomization free energy at 298.15 K (kcal/mol): -1578.005039917