Molecule SMILES: Cn1cc(oc1=O)C#C
Rotational constants A, B, C (GHz): 4.13706, 1.12988, 0.89252
Dipole moment mu (Debye): 4.5339
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1226.6242
Zero-point vibrational energy (Hartree): 0.100015
Internal energy at 0 K (Hartree): -436.708646
Internal energy at 298.15 K (Hartree): -436.70037
Enthalpy at 298.15 K (Hartree): -436.699426
Free energy at 298.15 K (Hartree): -436.741711
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1514.57454767
Atomization energy at 298.15 K (kcal/mol): -1521.824786656
Atomization enthalpy at 298.15 K (kcal/mol): -1529.5287146491
Atomization free energy at 298.15 K (kcal/mol): -1418.931508417