Molecule SMILES: CCC(=O)C(C)C(N)=O
Rotational constants A, B, C (GHz): 2.82472, 0.94444, 0.90352
Dipole moment mu (Debye): 2.4447
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1430.8953
Zero-point vibrational energy (Hartree): 0.168696
Internal energy at 0 K (Hartree): -440.35281
Internal energy at 298.15 K (Hartree): -440.342227
Enthalpy at 298.15 K (Hartree): -440.341283
Free energy at 298.15 K (Hartree): -440.389366
Heat capacity at 298.15 K (cal/mol K): 37.509
Atomization energy at 0 K (kcal/mol): -1917.7653954041
Atomization energy at 298.15 K (kcal/mol): -1928.899287591
Atomization enthalpy at 298.15 K (kcal/mol): -1940.161191614
Atomization free energy at 298.15 K (kcal/mol): -1784.200104754