Molecule SMILES: c1c(nn[nH]1)C#CCO
Rotational constants A, B, C (GHz): 7.27923, 0.64654, 0.59601
Dipole moment mu (Debye): 3.1486
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1745.2209
Zero-point vibrational energy (Hartree): 0.101492
Internal energy at 0 K (Hartree): -432.824543
Internal energy at 298.15 K (Hartree): -432.816117
Enthalpy at 298.15 K (Hartree): -432.815173
Free energy at 298.15 K (Hartree): -432.860453
Heat capacity at 298.15 K (cal/mol K): 28.89
Atomization energy at 0 K (kcal/mol): -1426.4258484041
Atomization energy at 298.15 K (kcal/mol): -1433.5813335311
Atomization enthalpy at 298.15 K (kcal/mol): -1441.285261524
Atomization free energy at 298.15 K (kcal/mol): -1332.2078820901