Molecule SMILES: Cc1coc(n1)C#C
Rotational constants A, B, C (GHz): 6.77206, 1.35128, 1.13441
Dipole moment mu (Debye): 1.3315
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 999.7129
Zero-point vibrational energy (Hartree): 0.094967
Internal energy at 0 K (Hartree): -361.46761
Internal energy at 298.15 K (Hartree): -361.460404
Enthalpy at 298.15 K (Hartree): -361.459459
Free energy at 298.15 K (Hartree): -361.499049
Heat capacity at 298.15 K (cal/mol K): 26.233
Atomization energy at 0 K (kcal/mol): -1403.846192057
Atomization energy at 298.15 K (kcal/mol): -1410.879312929
Atomization enthalpy at 298.15 K (kcal/mol): -1417.990244917
Atomization free energy at 298.15 K (kcal/mol): -1316.565965247