Molecule SMILES: C#Cc1cnc(=O)oc1
Rotational constants A, B, C (GHz): 5.87731, 1.05343, 0.89331
Dipole moment mu (Debye): 5.0017
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.089
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1179.7963
Zero-point vibrational energy (Hartree): 0.076988
Internal energy at 0 K (Hartree): -435.501888
Internal energy at 298.15 K (Hartree): -435.49455
Enthalpy at 298.15 K (Hartree): -435.493605
Free energy at 298.15 K (Hartree): -435.534156
Heat capacity at 298.15 K (cal/mol K): 27.039
Atomization energy at 0 K (kcal/mol): -1385.1746617621
Atomization energy at 298.15 K (kcal/mol): -1391.236398702
Atomization enthalpy at 298.15 K (kcal/mol): -1397.753707176
Atomization free energy at 298.15 K (kcal/mol): -1302.402459608