Molecule SMILES: C#Cc1c[nH]nc1O
Rotational constants A, B, C (GHz): 3.79061, 1.90568, 1.26814
Dipole moment mu (Debye): 2.4563
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 871.4974
Zero-point vibrational energy (Hartree): 0.084691
Internal energy at 0 K (Hartree): -377.512688
Internal energy at 298.15 K (Hartree): -377.50578
Enthalpy at 298.15 K (Hartree): -377.504836
Free energy at 298.15 K (Hartree): -377.543566
Heat capacity at 298.15 K (cal/mol K): 26.183
Atomization energy at 0 K (kcal/mol): -1283.528871415
Atomization energy at 298.15 K (kcal/mol): -1289.859809716
Atomization enthalpy at 298.15 K (kcal/mol): -1296.378373208
Atomization free energy at 298.15 K (kcal/mol): -1202.273986023