Molecule SMILES: C#CCOc1ccoc1
Rotational constants A, B, C (GHz): 7.39248, 0.77418, 0.70388
Dipole moment mu (Debye): 0.679
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1503.0448
Zero-point vibrational energy (Hartree): 0.111534
Internal energy at 0 K (Hartree): -420.594664
Internal energy at 298.15 K (Hartree): -420.586529
Enthalpy at 298.15 K (Hartree): -420.585584
Free energy at 298.15 K (Hartree): -420.628113
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1591.6539881761
Atomization energy at 298.15 K (kcal/mol): -1599.881886184
Atomization enthalpy at 298.15 K (kcal/mol): -1608.178182673
Atomization free energy at 298.15 K (kcal/mol): -1489.874538412