Molecule SMILES: COCC#CCNC=O
Rotational constants A, B, C (GHz): 5.44793, 0.46444, 0.44955
Dipole moment mu (Debye): 4.6315
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 2405.874
Zero-point vibrational energy (Hartree): 0.145093
Internal energy at 0 K (Hartree): -439.060555
Internal energy at 298.15 K (Hartree): -439.049843
Enthalpy at 298.15 K (Hartree): -439.048899
Free energy at 298.15 K (Hartree): -439.099787
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -1734.7153725231
Atomization energy at 298.15 K (kcal/mol): -1743.9912105611
Atomization enthalpy at 298.15 K (kcal/mol): -1754.067122574
Atomization free energy at 298.15 K (kcal/mol): -1616.2002577291