Molecule SMILES: C1CC1NC(=O)CC=O
Rotational constants A, B, C (GHz): 4.99802, 0.71342, 0.66511
Dipole moment mu (Debye): 3.709
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1671.1052
Zero-point vibrational energy (Hartree): 0.1457
Internal energy at 0 K (Hartree): -439.108169
Internal energy at 298.15 K (Hartree): -439.098573
Enthalpy at 298.15 K (Hartree): -439.097629
Free energy at 298.15 K (Hartree): -439.144715
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1764.593586049
Atomization energy at 298.15 K (kcal/mol): -1774.569724131
Atomization enthalpy at 298.15 K (kcal/mol): -1784.645636144
Atomization free energy at 298.15 K (kcal/mol): -1644.3929820811