Molecule SMILES: COc1c(nc[nH]1)C#C
Rotational constants A, B, C (GHz): 2.3785, 1.55507, 0.94602
Dipole moment mu (Debye): 5.8066
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1182.4192
Zero-point vibrational energy (Hartree): 0.112039
Internal energy at 0 K (Hartree): -416.795411
Internal energy at 298.15 K (Hartree): -416.786801
Enthalpy at 298.15 K (Hartree): -416.785857
Free energy at 298.15 K (Hartree): -416.82968
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1556.74942756
Atomization energy at 298.15 K (kcal/mol): -1564.678631284
Atomization enthalpy at 298.15 K (kcal/mol): -1572.975555282
Atomization free energy at 298.15 K (kcal/mol): -1455.12434501