Molecule SMILES: COC1COCC1C#C
Rotational constants A, B, C (GHz): 1.96817, 1.61757, 0.99078
Dipole moment mu (Debye): 1.7761
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1222.8568
Zero-point vibrational energy (Hartree): 0.157899
Internal energy at 0 K (Hartree): -422.978426
Internal energy at 298.15 K (Hartree): -422.969085
Enthalpy at 298.15 K (Hartree): -422.968141
Free energy at 298.15 K (Hartree): -423.013127
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1831.7828572061
Atomization energy at 298.15 K (kcal/mol): -1842.808190336
Atomization enthalpy at 298.15 K (kcal/mol): -1853.477098354
Atomization free energy at 298.15 K (kcal/mol): -1704.047125166