Molecule SMILES: N=COC(=O)CC1CO1
Rotational constants A, B, C (GHz): 5.67943, 0.69951, 0.666
Dipole moment mu (Debye): 1.8908
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1647.8834
Zero-point vibrational energy (Hartree): 0.122142
Internal energy at 0 K (Hartree): -475.026856
Internal energy at 298.15 K (Hartree): -475.017729
Enthalpy at 298.15 K (Hartree): -475.016784
Free energy at 298.15 K (Hartree): -475.062738
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1577.2357138831
Atomization energy at 298.15 K (kcal/mol): -1585.728420689
Atomization enthalpy at 298.15 K (kcal/mol): -1594.617713183
Atomization free energy at 298.15 K (kcal/mol): -1469.733382039