Molecule SMILES: CN1CCOC(=O)C1=O
Rotational constants A, B, C (GHz): 2.38101, 1.77476, 1.06994
Dipole moment mu (Debye): 6.7176
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1082.2969
Zero-point vibrational energy (Hartree): 0.124987
Internal energy at 0 K (Hartree): -475.079837
Internal energy at 298.15 K (Hartree): -475.071523
Enthalpy at 298.15 K (Hartree): -475.070578
Free energy at 298.15 K (Hartree): -475.113223
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1610.481768212
Atomization energy at 298.15 K (kcal/mol): -1619.484639835
Atomization enthalpy at 298.15 K (kcal/mol): -1628.373932329
Atomization free energy at 298.15 K (kcal/mol): -1501.413173904