Molecule SMILES: Cn1c(=O)oc(n1)C#C
Rotational constants A, B, C (GHz): 4.07143, 1.17716, 0.91846
Dipole moment mu (Debye): 2.6854
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1183.9919
Zero-point vibrational energy (Hartree): 0.088345
Internal energy at 0 K (Hartree): -452.749583
Internal energy at 298.15 K (Hartree): -452.741494
Enthalpy at 298.15 K (Hartree): -452.74055
Free energy at 298.15 K (Hartree): -452.782599
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1391.658712259
Atomization energy at 298.15 K (kcal/mol): -1398.137115175
Atomization enthalpy at 298.15 K (kcal/mol): -1405.248047163
Atomization free energy at 298.15 K (kcal/mol): -1302.362299032