Molecule SMILES: CC1OC1CN(C)C=O
Rotational constants A, B, C (GHz): 4.32757, 0.76254, 0.72105
Dipole moment mu (Debye): 4.4358
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1610.1851
Zero-point vibrational energy (Hartree): 0.168898
Internal energy at 0 K (Hartree): -440.289923
Internal energy at 298.15 K (Hartree): -440.279745
Enthalpy at 298.15 K (Hartree): -440.278801
Free energy at 298.15 K (Hartree): -440.326292
Heat capacity at 298.15 K (cal/mol K): 35.412
Atomization energy at 0 K (kcal/mol): -1878.303236921
Atomization energy at 298.15 K (kcal/mol): -1889.6912702531
Atomization enthalpy at 298.15 K (kcal/mol): -1900.953174276
Atomization free energy at 298.15 K (kcal/mol): -1744.620602088