Molecule SMILES: CCC1=C(O)OC(=N)O1
Rotational constants A, B, C (GHz): 2.40247, 1.39941, 0.93499
Dipole moment mu (Debye): 3.6371
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1232.5883
Zero-point vibrational energy (Hartree): 0.122956
Internal energy at 0 K (Hartree): -475.046007
Internal energy at 298.15 K (Hartree): -475.037192
Enthalpy at 298.15 K (Hartree): -475.036248
Free energy at 298.15 K (Hartree): -475.0799
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1589.2531387421
Atomization energy at 298.15 K (kcal/mol): -1597.9416283561
Atomization enthalpy at 298.15 K (kcal/mol): -1606.8315483591
Atomization free energy at 298.15 K (kcal/mol): -1480.5026914971