Molecule SMILES: CN(C)CC(=O)CC=O
Rotational constants A, B, C (GHz): 3.14178, 0.77911, 0.72955
Dipole moment mu (Debye): 4.5511
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1633.5251
Zero-point vibrational energy (Hartree): 0.166563
Internal energy at 0 K (Hartree): -440.29104
Internal energy at 298.15 K (Hartree): -440.280293
Enthalpy at 298.15 K (Hartree): -440.279349
Free energy at 298.15 K (Hartree): -440.328713
Heat capacity at 298.15 K (cal/mol K): 36.74
Atomization energy at 0 K (kcal/mol): -1879.0041644741
Atomization energy at 298.15 K (kcal/mol): -1890.035145185
Atomization enthalpy at 298.15 K (kcal/mol): -1901.297049208
Atomization free energy at 298.15 K (kcal/mol): -1746.139801377