Molecule SMILES: C1C(=NCC=O)OCO1
Rotational constants A, B, C (GHz): 6.03002, 0.71706, 0.65993
Dipole moment mu (Debye): 3.533
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1609.5101
Zero-point vibrational energy (Hartree): 0.122876
Internal energy at 0 K (Hartree): -475.030596
Internal energy at 298.15 K (Hartree): -475.021875
Enthalpy at 298.15 K (Hartree): -475.020931
Free energy at 298.15 K (Hartree): -475.066089
Heat capacity at 298.15 K (cal/mol K): 29.548
Atomization energy at 0 K (kcal/mol): -1579.5825975431
Atomization energy at 298.15 K (kcal/mol): -1588.330073003
Atomization enthalpy at 298.15 K (kcal/mol): -1597.219993006
Atomization free energy at 298.15 K (kcal/mol): -1471.836164698