Molecule SMILES: CC#Cc1c[nH]nc1O
Rotational constants A, B, C (GHz): 3.70637, 0.95656, 0.76395
Dipole moment mu (Debye): 1.9048
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1438.341
Zero-point vibrational energy (Hartree): 0.11311
Internal energy at 0 K (Hartree): -416.812816
Internal energy at 298.15 K (Hartree): -416.804039
Enthalpy at 298.15 K (Hartree): -416.803095
Free energy at 298.15 K (Hartree): -416.847957
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1567.671221705
Atomization energy at 298.15 K (kcal/mol): -1575.495631426
Atomization enthalpy at 298.15 K (kcal/mol): -1583.792555424
Atomization free energy at 298.15 K (kcal/mol): -1466.5933270031