Molecule SMILES: CN1C(CO)COC1=O
Rotational constants A, B, C (GHz): 2.54627, 1.4235, 1.09983
Dipole moment mu (Debye): 6.3679
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1136.1187
Zero-point vibrational energy (Hartree): 0.147931
Internal energy at 0 K (Hartree): -476.265327
Internal energy at 298.15 K (Hartree): -476.25614
Enthalpy at 298.15 K (Hartree): -476.255195
Free energy at 298.15 K (Hartree): -476.300025
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -1726.5357927081
Atomization energy at 298.15 K (kcal/mol): -1736.767954462
Atomization enthalpy at 298.15 K (kcal/mol): -1746.843238966
Atomization free energy at 298.15 K (kcal/mol): -1604.919528436