Molecule SMILES: C#Cc1cc(=O)ocn1
Rotational constants A, B, C (GHz): 3.87957, 1.22799, 0.93275
Dipole moment mu (Debye): 2.7662
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0893
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1134.6109
Zero-point vibrational energy (Hartree): 0.077392
Internal energy at 0 K (Hartree): -435.508698
Internal energy at 298.15 K (Hartree): -435.501489
Enthalpy at 298.15 K (Hartree): -435.500545
Free energy at 298.15 K (Hartree): -435.540633
Heat capacity at 298.15 K (cal/mol K): 26.676
Atomization energy at 0 K (kcal/mol): -1389.447998052
Atomization energy at 298.15 K (kcal/mol): -1395.590683653
Atomization enthalpy at 298.15 K (kcal/mol): -1402.108619636
Atomization free energy at 298.15 K (kcal/mol): -1306.466835401