Molecule SMILES: C#CCn1c(ncn1)O
Rotational constants A, B, C (GHz): 3.03727, 1.29961, 1.04718
Dipole moment mu (Debye): 2.1633
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1116.8837
Zero-point vibrational energy (Hartree): 0.101623
Internal energy at 0 K (Hartree): -432.852618
Internal energy at 298.15 K (Hartree): -432.844603
Enthalpy at 298.15 K (Hartree): -432.843659
Free energy at 298.15 K (Hartree): -432.886313
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1444.043163579
Atomization energy at 298.15 K (kcal/mol): -1451.456554905
Atomization enthalpy at 298.15 K (kcal/mol): -1459.160482898
Atomization free energy at 298.15 K (kcal/mol): -1348.43526483