Molecule SMILES: COCC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.23371, 1.02933, 0.82225
Dipole moment mu (Debye): 2.699
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1388.3766
Zero-point vibrational energy (Hartree): 0.147362
Internal energy at 0 K (Hartree): -439.116197
Internal energy at 298.15 K (Hartree): -439.107203
Enthalpy at 298.15 K (Hartree): -439.106259
Free energy at 298.15 K (Hartree): -439.15071
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1769.6312283011
Atomization energy at 298.15 K (kcal/mol): -1779.9851268011
Atomization enthalpy at 298.15 K (kcal/mol): -1790.061038814
Atomization free energy at 298.15 K (kcal/mol): -1648.1548985361