Molecule SMILES: OC1(CNC1C#C)C=O
Rotational constants A, B, C (GHz): 2.35056, 1.40039, 1.08529
Dipole moment mu (Debye): 2.7017
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1134.8983
Zero-point vibrational energy (Hartree): 0.121691
Internal energy at 0 K (Hartree): -437.823602
Internal energy at 298.15 K (Hartree): -437.814703
Enthalpy at 298.15 K (Hartree): -437.813759
Free energy at 298.15 K (Hartree): -437.857505
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1586.36785236
Atomization energy at 298.15 K (kcal/mol): -1595.004258727
Atomization enthalpy at 298.15 K (kcal/mol): -1603.89417873
Atomization free energy at 298.15 K (kcal/mol): -1477.879703877