Molecule SMILES: C#CCc1coc(=O)o1
Rotational constants A, B, C (GHz): 6.13469, 0.91432, 0.79961
Dipole moment mu (Debye): 4.5261
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1312.5766
Zero-point vibrational energy (Hartree): 0.087902
Internal energy at 0 K (Hartree): -456.575937
Internal energy at 298.15 K (Hartree): -456.568165
Enthalpy at 298.15 K (Hartree): -456.567221
Free energy at 298.15 K (Hartree): -456.608929
Heat capacity at 298.15 K (cal/mol K): 28.132
Atomization energy at 0 K (kcal/mol): -1443.5693942841
Atomization energy at 298.15 K (kcal/mol): -1450.2473450621
Atomization enthalpy at 298.15 K (kcal/mol): -1457.35827705
Atomization free energy at 298.15 K (kcal/mol): -1354.6181110071