Molecule SMILES: NC(=O)C(CC#C)C=O
Rotational constants A, B, C (GHz): 2.53179, 1.14384, 0.82577
Dipole moment mu (Debye): 1.4065
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1329.331
Zero-point vibrational energy (Hartree): 0.121324
Internal energy at 0 K (Hartree): -437.896573
Internal energy at 298.15 K (Hartree): -437.886978
Enthalpy at 298.15 K (Hartree): -437.886034
Free energy at 298.15 K (Hartree): -437.931853
Heat capacity at 298.15 K (cal/mol K): 34.213
Atomization energy at 0 K (kcal/mol): -1632.157811599
Atomization energy at 298.15 K (kcal/mol): -1640.3574717021
Atomization enthalpy at 298.15 K (kcal/mol): -1649.247391705
Atomization free energy at 298.15 K (kcal/mol): -1524.533743009