Molecule SMILES: O=CC#CC1NC1C=O
Rotational constants A, B, C (GHz): 3.20921, 0.73696, 0.63106
Dipole moment mu (Debye): 3.826
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1661.1285
Zero-point vibrational energy (Hartree): 0.098286
Internal energy at 0 K (Hartree): -436.633723
Internal energy at 298.15 K (Hartree): -436.624674
Enthalpy at 298.15 K (Hartree): -436.62373
Free energy at 298.15 K (Hartree): -436.66944
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1467.559690863
Atomization energy at 298.15 K (kcal/mol): -1474.324865392
Atomization enthalpy at 298.15 K (kcal/mol): -1482.028793385
Atomization free energy at 298.15 K (kcal/mol): -1373.5808054781