Molecule SMILES: C1CN(C1)C(=O)CC=O
Rotational constants A, B, C (GHz): 3.33478, 0.92769, 0.78341
Dipole moment mu (Debye): 4.3301
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1452.0041
Zero-point vibrational energy (Hartree): 0.146313
Internal energy at 0 K (Hartree): -439.108109
Internal energy at 298.15 K (Hartree): -439.098654
Enthalpy at 298.15 K (Hartree): -439.097709
Free energy at 298.15 K (Hartree): -439.144923
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1764.5559355091
Atomization energy at 298.15 K (kcal/mol): -1774.62055236
Atomization enthalpy at 298.15 K (kcal/mol): -1784.695836864
Atomization free energy at 298.15 K (kcal/mol): -1644.523503953