Molecule SMILES: COCC1=CCNC1=O
Rotational constants A, B, C (GHz): 3.38342, 0.99694, 0.78132
Dipole moment mu (Debye): 2.899
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1441.7562
Zero-point vibrational energy (Hartree): 0.147337
Internal energy at 0 K (Hartree): -439.123338
Internal energy at 298.15 K (Hartree): -439.114129
Enthalpy at 298.15 K (Hartree): -439.113184
Free energy at 298.15 K (Hartree): -439.15834
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1774.1122700701
Atomization energy at 298.15 K (kcal/mol): -1784.331254135
Atomization enthalpy at 298.15 K (kcal/mol): -1794.406538639
Atomization free energy at 298.15 K (kcal/mol): -1652.942792206