Molecule SMILES: OC1(CNCC1=O)C#C
Rotational constants A, B, C (GHz): 2.01075, 1.69508, 1.41912
Dipole moment mu (Debye): 2.1144
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1011.0831
Zero-point vibrational energy (Hartree): 0.123222
Internal energy at 0 K (Hartree): -437.85691
Internal energy at 298.15 K (Hartree): -437.848344
Enthalpy at 298.15 K (Hartree): -437.8474
Free energy at 298.15 K (Hartree): -437.889988
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1607.2689221321
Atomization energy at 298.15 K (kcal/mol): -1616.114288996
Atomization enthalpy at 298.15 K (kcal/mol): -1625.004208999
Atomization free energy at 298.15 K (kcal/mol): -1498.2630787241