Molecule SMILES: CN(CC=O)C1COC1
Rotational constants A, B, C (GHz): 4.75754, 0.7379, 0.72208
Dipole moment mu (Debye): 1.0052
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1585.6152
Zero-point vibrational energy (Hartree): 0.168762
Internal energy at 0 K (Hartree): -440.242651
Internal energy at 298.15 K (Hartree): -440.232897
Enthalpy at 298.15 K (Hartree): -440.231953
Free energy at 298.15 K (Hartree): -440.278846
Heat capacity at 298.15 K (cal/mol K): 34.01
Atomization energy at 0 K (kcal/mol): -1848.6396314731
Atomization energy at 298.15 K (kcal/mol): -1860.293728621
Atomization enthalpy at 298.15 K (kcal/mol): -1871.555632644
Atomization free energy at 298.15 K (kcal/mol): -1714.847810074