Molecule SMILES: C#CCOc1n[nH]nn1
Rotational constants A, B, C (GHz): 7.96141, 0.81404, 0.74193
Dipole moment mu (Debye): 0.6027
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1406.1816
Zero-point vibrational energy (Hartree): 0.089354
Internal energy at 0 K (Hartree): -448.857608
Internal energy at 298.15 K (Hartree): -448.849787
Enthalpy at 298.15 K (Hartree): -448.848842
Free energy at 298.15 K (Hartree): -448.891083
Heat capacity at 298.15 K (cal/mol K): 27.389
Atomization energy at 0 K (kcal/mol): -1298.5702621451
Atomization energy at 298.15 K (kcal/mol): -1305.2162099641
Atomization enthalpy at 298.15 K (kcal/mol): -1312.326514443
Atomization free energy at 298.15 K (kcal/mol): -1209.2016853831