Molecule SMILES: C#Cc1cc(=O)onc1
Rotational constants A, B, C (GHz): 3.78967, 1.2121, 0.91837
Dipole moment mu (Debye): 5.4693
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.1049
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1149.0348
Zero-point vibrational energy (Hartree): 0.076469
Internal energy at 0 K (Hartree): -435.455978
Internal energy at 298.15 K (Hartree): -435.448649
Enthalpy at 298.15 K (Hartree): -435.447705
Free energy at 298.15 K (Hartree): -435.488043
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1356.365723572
Atomization energy at 298.15 K (kcal/mol): -1362.433108093
Atomization enthalpy at 298.15 K (kcal/mol): -1368.951044076
Atomization free energy at 298.15 K (kcal/mol): -1273.466137091