Molecule SMILES: CCCC1N=COC1=O
Rotational constants A, B, C (GHz): 3.28778, 0.97836, 0.80183
Dipole moment mu (Debye): 1.892
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1434.0355
Zero-point vibrational energy (Hartree): 0.147625
Internal energy at 0 K (Hartree): -439.14197
Internal energy at 298.15 K (Hartree): -439.133258
Enthalpy at 298.15 K (Hartree): -439.132313
Free energy at 298.15 K (Hartree): -439.176277
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1785.8040177581
Atomization energy at 298.15 K (kcal/mol): -1796.3348737961
Atomization enthalpy at 298.15 K (kcal/mol): -1806.4101583001
Atomization free energy at 298.15 K (kcal/mol): -1664.1984211391