Molecule SMILES: COc1[nH]cc(n1)C#C
Rotational constants A, B, C (GHz): 4.07632, 1.0469, 0.83737
Dipole moment mu (Debye): 2.9033
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1311.1745
Zero-point vibrational energy (Hartree): 0.112539
Internal energy at 0 K (Hartree): -416.811019
Internal energy at 298.15 K (Hartree): -416.802551
Enthalpy at 298.15 K (Hartree): -416.801607
Free energy at 298.15 K (Hartree): -416.844241
Heat capacity at 298.15 K (cal/mol K): 31.004
Atomization energy at 0 K (kcal/mol): -1566.543588032
Atomization energy at 298.15 K (kcal/mol): -1574.5618980341
Atomization enthalpy at 298.15 K (kcal/mol): -1582.858822032
Atomization free energy at 298.15 K (kcal/mol): -1464.2615035591