Molecule SMILES: C#Cc1nc(=O)cco1
Rotational constants A, B, C (GHz): 3.68074, 1.29501, 0.95796
Dipole moment mu (Debye): 4.9427
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1114.2862
Zero-point vibrational energy (Hartree): 0.077337
Internal energy at 0 K (Hartree): -435.491447
Internal energy at 298.15 K (Hartree): -435.484205
Enthalpy at 298.15 K (Hartree): -435.483261
Free energy at 298.15 K (Hartree): -435.523525
Heat capacity at 298.15 K (cal/mol K): 26.644
Atomization energy at 0 K (kcal/mol): -1378.6228402931
Atomization energy at 298.15 K (kcal/mol): -1384.744818097
Atomization enthalpy at 298.15 K (kcal/mol): -1391.2627540801
Atomization free energy at 298.15 K (kcal/mol): -1295.731411429