Molecule SMILES: CN1C(COC1=O)C=O
Rotational constants A, B, C (GHz): 3.09007, 1.26586, 0.94409
Dipole moment mu (Debye): 2.0544
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1179.1176
Zero-point vibrational energy (Hartree): 0.123813
Internal energy at 0 K (Hartree): -475.075709
Internal energy at 298.15 K (Hartree): -475.067039
Enthalpy at 298.15 K (Hartree): -475.066094
Free energy at 298.15 K (Hartree): -475.109954
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1607.8914110601
Atomization energy at 298.15 K (kcal/mol): -1616.670889479
Atomization enthalpy at 298.15 K (kcal/mol): -1625.560181973
Atomization free energy at 298.15 K (kcal/mol): -1499.361846983