Molecule SMILES: O=CNC(C=O)C1CO1
Rotational constants A, B, C (GHz): 1.74078, 1.66083, 0.90345
Dipole moment mu (Debye): 1.2257
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1227.4745
Zero-point vibrational energy (Hartree): 0.122398
Internal energy at 0 K (Hartree): -475.026466
Internal energy at 298.15 K (Hartree): -475.017513
Enthalpy at 298.15 K (Hartree): -475.016569
Free energy at 298.15 K (Hartree): -475.061201
Heat capacity at 298.15 K (cal/mol K): 31.021
Atomization energy at 0 K (kcal/mol): -1576.9909853731
Atomization energy at 298.15 K (kcal/mol): -1585.592878745
Atomization enthalpy at 298.15 K (kcal/mol): -1594.482798748
Atomization free energy at 298.15 K (kcal/mol): -1468.768900706