Molecule SMILES: COCCNC(=O)C#C
Rotational constants A, B, C (GHz): 3.15642, 0.75385, 0.63446
Dipole moment mu (Debye): 3.8771
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1738.8667
Zero-point vibrational energy (Hartree): 0.14505
Internal energy at 0 K (Hartree): -439.06582
Internal energy at 298.15 K (Hartree): -439.055479
Enthalpy at 298.15 K (Hartree): -439.054535
Free energy at 298.15 K (Hartree): -439.102827
Heat capacity at 298.15 K (cal/mol K): 35.501
Atomization energy at 0 K (kcal/mol): -1738.019207408
Atomization energy at 298.15 K (kcal/mol): -1747.5278512851
Atomization enthalpy at 298.15 K (kcal/mol): -1757.603763298
Atomization free energy at 298.15 K (kcal/mol): -1618.107885089