Molecule SMILES: COc1c([nH]nn1)C#C
Rotational constants A, B, C (GHz): 2.50668, 1.50357, 0.94544
Dipole moment mu (Debye): 2.1999
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1167.8969
Zero-point vibrational energy (Hartree): 0.100808
Internal energy at 0 K (Hartree): -432.823965
Internal energy at 298.15 K (Hartree): -432.81575
Enthalpy at 298.15 K (Hartree): -432.814805
Free energy at 298.15 K (Hartree): -432.857121
Heat capacity at 298.15 K (cal/mol K): 29.563
Atomization energy at 0 K (kcal/mol): -1426.063148202
Atomization energy at 298.15 K (kcal/mol): -1433.351037728
Atomization enthalpy at 298.15 K (kcal/mol): -1441.054338212
Atomization free energy at 298.15 K (kcal/mol): -1330.1170221021