Molecule SMILES: c1c(n[nH]n1)C#CCO
Rotational constants A, B, C (GHz): 7.20091, 0.63847, 0.60698
Dipole moment mu (Debye): 1.6052
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1741.0061
Zero-point vibrational energy (Hartree): 0.102242
Internal energy at 0 K (Hartree): -432.830153
Internal energy at 298.15 K (Hartree): -432.821789
Enthalpy at 298.15 K (Hartree): -432.820845
Free energy at 298.15 K (Hartree): -432.865343
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1429.946173894
Atomization energy at 298.15 K (kcal/mol): -1437.1405645791
Atomization enthalpy at 298.15 K (kcal/mol): -1444.844492572
Atomization free energy at 298.15 K (kcal/mol): -1335.2764011