Molecule SMILES: c1c[nH]nc1C#CCO
Rotational constants A, B, C (GHz): 6.94606, 0.64086, 0.6076
Dipole moment mu (Debye): 1.8238
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1763.7939
Zero-point vibrational energy (Hartree): 0.113675
Internal energy at 0 K (Hartree): -416.788893
Internal energy at 298.15 K (Hartree): -416.780343
Enthalpy at 298.15 K (Hartree): -416.779399
Free energy at 298.15 K (Hartree): -416.824092
Heat capacity at 298.15 K (cal/mol K): 29.894
Atomization energy at 0 K (kcal/mol): -1552.659323898
Atomization energy at 298.15 K (kcal/mol): -1560.626178162
Atomization enthalpy at 298.15 K (kcal/mol): -1568.92310216
Atomization free energy at 298.15 K (kcal/mol): -1451.617824718