Molecule SMILES: COc1[nH]c(cn1)C#C
Rotational constants A, B, C (GHz): 6.57496, 0.90328, 0.79817
Dipole moment mu (Debye): 1.963
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1372.5658
Zero-point vibrational energy (Hartree): 0.112629
Internal energy at 0 K (Hartree): -416.813701
Internal energy at 298.15 K (Hartree): -416.805174
Enthalpy at 298.15 K (Hartree): -416.80423
Free energy at 298.15 K (Hartree): -416.847018
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1568.22656717
Atomization energy at 298.15 K (kcal/mol): -1576.207854141
Atomization enthalpy at 298.15 K (kcal/mol): -1584.504778139
Atomization free energy at 298.15 K (kcal/mol): -1466.004096052