Molecule SMILES: C1COCC(=C1)C(=O)N
Rotational constants A, B, C (GHz): 3.42011, 1.14859, 0.88874
Dipole moment mu (Debye): 2.6878
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1275.9659
Zero-point vibrational energy (Hartree): 0.14893
Internal energy at 0 K (Hartree): -439.126391
Internal energy at 298.15 K (Hartree): -439.117898
Enthalpy at 298.15 K (Hartree): -439.116954
Free energy at 298.15 K (Hartree): -439.15978
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1776.0280550471
Atomization energy at 298.15 K (kcal/mol): -1786.696335556
Atomization enthalpy at 298.15 K (kcal/mol): -1796.772247569
Atomization free energy at 298.15 K (kcal/mol): -1653.8464051661