Molecule SMILES: C#CCOc1c[nH]nn1
Rotational constants A, B, C (GHz): 7.74274, 0.79755, 0.72632
Dipole moment mu (Debye): 2.8539
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1448.2232
Zero-point vibrational energy (Hartree): 0.100752
Internal energy at 0 K (Hartree): -432.811423
Internal energy at 298.15 K (Hartree): -432.803382
Enthalpy at 298.15 K (Hartree): -432.802438
Free energy at 298.15 K (Hartree): -432.845074
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1418.1929303241
Atomization energy at 298.15 K (kcal/mol): -1425.590006416
Atomization enthalpy at 298.15 K (kcal/mol): -1433.293934409
Atomization free energy at 298.15 K (kcal/mol): -1322.557421179