Molecule SMILES: Cn1c(nc(n1)C#C)O
Rotational constants A, B, C (GHz): 4.0025, 1.1568, 0.90254
Dipole moment mu (Debye): 2.6625
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1213.827
Zero-point vibrational energy (Hartree): 0.100857
Internal energy at 0 K (Hartree): -432.864469
Internal energy at 298.15 K (Hartree): -432.856068
Enthalpy at 298.15 K (Hartree): -432.855124
Free energy at 298.15 K (Hartree): -432.897885
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1451.479772738
Atomization energy at 298.15 K (kcal/mol): -1458.65094559
Atomization enthalpy at 298.15 K (kcal/mol): -1466.354873583
Atomization free energy at 298.15 K (kcal/mol): -1355.696798978