Molecule SMILES: OC1C(NC=O)C1C#C
Rotational constants A, B, C (GHz): 2.40871, 1.22571, 1.01113
Dipole moment mu (Debye): 3.3401
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1205.6735
Zero-point vibrational energy (Hartree): 0.122087
Internal energy at 0 K (Hartree): -437.852794
Internal energy at 298.15 K (Hartree): -437.843539
Enthalpy at 298.15 K (Hartree): -437.842594
Free energy at 298.15 K (Hartree): -437.88765
Heat capacity at 298.15 K (cal/mol K): 33.33
Atomization energy at 0 K (kcal/mol): -1604.686095088
Atomization energy at 298.15 K (kcal/mol): -1613.0991082511
Atomization enthalpy at 298.15 K (kcal/mol): -1621.9884007451
Atomization free energy at 298.15 K (kcal/mol): -1496.795962682