Molecule SMILES: OC(C=O)C1COC=N1
Rotational constants A, B, C (GHz): 3.90929, 1.06061, 0.87915
Dipole moment mu (Debye): 1.7044
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1246.8675
Zero-point vibrational energy (Hartree): 0.124151
Internal energy at 0 K (Hartree): -475.038189
Internal energy at 298.15 K (Hartree): -475.029872
Enthalpy at 298.15 K (Hartree): -475.028928
Free energy at 298.15 K (Hartree): -475.072254
Heat capacity at 298.15 K (cal/mol K): 29.46
Atomization energy at 0 K (kcal/mol): -1584.3472733801
Atomization energy at 298.15 K (kcal/mol): -1593.3482624761
Atomization enthalpy at 298.15 K (kcal/mol): -1602.238182479
Atomization free energy at 298.15 K (kcal/mol): -1475.704757683