Molecule SMILES: OC1C(=N)OCC1=O
Rotational constants A, B, C (GHz): 3.15017, 2.2168, 1.36121
Dipole moment mu (Debye): 3.0033
Isotropic polarizability alpha (Bohr^3): 55.75
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 835.2307
Zero-point vibrational energy (Hartree): 0.094993
Internal energy at 0 K (Hartree): -435.755155
Internal energy at 298.15 K (Hartree): -435.748044
Enthalpy at 298.15 K (Hartree): -435.7471
Free energy at 298.15 K (Hartree): -435.786749
Heat capacity at 298.15 K (cal/mol K): 25.854
Atomization energy at 0 K (kcal/mol): -1310.931561936
Atomization energy at 298.15 K (kcal/mol): -1318.023041145
Atomization enthalpy at 298.15 K (kcal/mol): -1325.134600642
Atomization free energy at 298.15 K (kcal/mol): -1223.236551677