Molecule SMILES: C#CCOc1ccn[nH]1
Rotational constants A, B, C (GHz): 7.45624, 0.79367, 0.72058
Dipole moment mu (Debye): 2.9454
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1475.5648
Zero-point vibrational energy (Hartree): 0.112483
Internal energy at 0 K (Hartree): -416.76847
Internal energy at 298.15 K (Hartree): -416.760092
Enthalpy at 298.15 K (Hartree): -416.759147
Free energy at 298.15 K (Hartree): -416.802721
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1539.843707591
Atomization energy at 298.15 K (kcal/mol): -1547.918493403
Atomization enthalpy at 298.15 K (kcal/mol): -1556.214789892
Atomization free energy at 298.15 K (kcal/mol): -1438.207329879