Molecule SMILES: C1COCCNC1=O
Rotational constants A, B, C (GHz): 3.40054, 1.86751, 1.3159
Dipole moment mu (Debye): 2.9551
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 918.8899
Zero-point vibrational energy (Hartree): 0.144681
Internal energy at 0 K (Hartree): -401.033528
Internal energy at 298.15 K (Hartree): -401.026261
Enthalpy at 298.15 K (Hartree): -401.025317
Free energy at 298.15 K (Hartree): -401.065188
Heat capacity at 298.15 K (cal/mol K): 27.543
Atomization energy at 0 K (kcal/mol): -1621.603737728
Atomization energy at 298.15 K (kcal/mol): -1632.152164018
Atomization enthalpy at 298.15 K (kcal/mol): -1641.635707535
Atomization free energy at 298.15 K (kcal/mol): -1507.464243191