Molecule SMILES: OCC1=C(O)OC(=N)O1
Rotational constants A, B, C (GHz): 2.42008, 1.40192, 0.93268
Dipole moment mu (Debye): 2.8125
Isotropic polarizability alpha (Bohr^3): 62.24
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1182.9336
Zero-point vibrational energy (Hartree): 0.099588
Internal energy at 0 K (Hartree): -510.964444
Internal energy at 298.15 K (Hartree): -510.955902
Enthalpy at 298.15 K (Hartree): -510.954957
Free energy at 298.15 K (Hartree): -510.998126
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1401.7383893261
Atomization energy at 298.15 K (kcal/mol): -1408.8204559
Atomization enthalpy at 298.15 K (kcal/mol): -1416.523756384
Atomization free energy at 298.15 K (kcal/mol): -1305.970475782