Molecule SMILES: CNC1C(=O)COC1=O
Rotational constants A, B, C (GHz): 2.19285, 1.68615, 0.99165
Dipole moment mu (Debye): 2.5296
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1146.2223
Zero-point vibrational energy (Hartree): 0.123564
Internal energy at 0 K (Hartree): -475.060607
Internal energy at 298.15 K (Hartree): -475.052111
Enthalpy at 298.15 K (Hartree): -475.051167
Free energy at 298.15 K (Hartree): -475.094317
Heat capacity at 298.15 K (cal/mol K): 30.393
Atomization energy at 0 K (kcal/mol): -1598.4147701421
Atomization energy at 298.15 K (kcal/mol): -1607.303435127
Atomization enthalpy at 298.15 K (kcal/mol): -1616.19335513
Atomization free energy at 298.15 K (kcal/mol): -1489.54948875