Molecule SMILES: C#Cc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.80365, 1.9689, 1.29735
Dipole moment mu (Debye): 1.6677
Isotropic polarizability alpha (Bohr^3): 61.62
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 842.7956
Zero-point vibrational energy (Hartree): 0.073139
Internal energy at 0 K (Hartree): -393.549805
Internal energy at 298.15 K (Hartree): -393.543125
Enthalpy at 298.15 K (Hartree): -393.542181
Free energy at 298.15 K (Hartree): -393.580555
Heat capacity at 298.15 K (cal/mol K): 24.822
Atomization energy at 0 K (kcal/mol): -1158.215951624
Atomization energy at 298.15 K (kcal/mol): -1163.800781724
Atomization enthalpy at 298.15 K (kcal/mol): -1169.726349211
Atomization free energy at 298.15 K (kcal/mol): -1083.2581190471