Molecule SMILES: C#Cc1c[nH]nc1CO
Rotational constants A, B, C (GHz): 2.31084, 1.47679, 0.90713
Dipole moment mu (Debye): 3.7911
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1204.2414
Zero-point vibrational energy (Hartree): 0.112746
Internal energy at 0 K (Hartree): -416.793576
Internal energy at 298.15 K (Hartree): -416.784968
Enthalpy at 298.15 K (Hartree): -416.784023
Free energy at 298.15 K (Hartree): -416.827465
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1555.597948545
Atomization energy at 298.15 K (kcal/mol): -1563.528407287
Atomization enthalpy at 298.15 K (kcal/mol): -1571.824703776
Atomization free energy at 298.15 K (kcal/mol): -1453.734412575