Molecule SMILES: COc1c[nH]nc1C#C
Rotational constants A, B, C (GHz): 2.27054, 1.59576, 0.94277
Dipole moment mu (Debye): 3.9072
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1184.2222
Zero-point vibrational energy (Hartree): 0.112547
Internal energy at 0 K (Hartree): -416.778295
Internal energy at 298.15 K (Hartree): -416.76992
Enthalpy at 298.15 K (Hartree): -416.768976
Free energy at 298.15 K (Hartree): -416.811421
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1546.008983516
Atomization energy at 298.15 K (kcal/mol): -1554.085651855
Atomization enthalpy at 298.15 K (kcal/mol): -1562.382575853
Atomization free energy at 298.15 K (kcal/mol): -1443.6666581791