Molecule SMILES: C1CN(C1)C(=O)CCO
Rotational constants A, B, C (GHz): 4.04417, 0.79233, 0.67653
Dipole moment mu (Debye): 2.5693
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1652.7141
Zero-point vibrational energy (Hartree): 0.170074
Internal energy at 0 K (Hartree): -440.295279
Internal energy at 298.15 K (Hartree): -440.285115
Enthalpy at 298.15 K (Hartree): -440.284171
Free energy at 298.15 K (Hartree): -440.332918
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1881.6641751251
Atomization energy at 298.15 K (kcal/mol): -1893.060993583
Atomization enthalpy at 298.15 K (kcal/mol): -1904.322897606
Atomization free energy at 298.15 K (kcal/mol): -1748.778476722