Molecule SMILES: OCCC1=COC(=N)O1
Rotational constants A, B, C (GHz): 4.55622, 0.82796, 0.73404
Dipole moment mu (Debye): 2.7327
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1486.098
Zero-point vibrational energy (Hartree): 0.123928
Internal energy at 0 K (Hartree): -475.03491
Internal energy at 298.15 K (Hartree): -475.026383
Enthalpy at 298.15 K (Hartree): -475.025438
Free energy at 298.15 K (Hartree): -475.069034
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -1582.2896713691
Atomization energy at 298.15 K (kcal/mol): -1591.158883575
Atomization enthalpy at 298.15 K (kcal/mol): -1600.048176069
Atomization free energy at 298.15 K (kcal/mol): -1473.6841787031