Molecule SMILES: OCCC(NC=O)C#C
Rotational constants A, B, C (GHz): 1.66482, 1.23331, 0.76458
Dipole moment mu (Debye): 2.2999
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1464.2441
Zero-point vibrational energy (Hartree): 0.144953
Internal energy at 0 K (Hartree): -439.065485
Internal energy at 298.15 K (Hartree): -439.055049
Enthalpy at 298.15 K (Hartree): -439.054105
Free energy at 298.15 K (Hartree): -439.101951
Heat capacity at 298.15 K (cal/mol K): 36.274
Atomization energy at 0 K (kcal/mol): -1737.8089918931
Atomization energy at 298.15 K (kcal/mol): -1747.2580224151
Atomization enthalpy at 298.15 K (kcal/mol): -1757.333934428
Atomization free energy at 298.15 K (kcal/mol): -1617.558187205