Molecule SMILES: CC#Cc1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 5.96124, 0.76138, 0.67801
Dipole moment mu (Debye): 2.7902
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1602.8614
Zero-point vibrational energy (Hartree): 0.11255
Internal energy at 0 K (Hartree): -416.823217
Internal energy at 298.15 K (Hartree): -416.814295
Enthalpy at 298.15 K (Hartree): -416.813351
Free energy at 298.15 K (Hartree): -416.858511
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1574.1979428141
Atomization energy at 298.15 K (kcal/mol): -1581.9313637301
Atomization enthalpy at 298.15 K (kcal/mol): -1590.2282877281
Atomization free energy at 298.15 K (kcal/mol): -1473.2160569891