Molecule SMILES: CC#Cc1ccoc1C
Rotational constants A, B, C (GHz): 3.50333, 0.95489, 0.75745
Dipole moment mu (Debye): 0.6949
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1488.0977
Zero-point vibrational energy (Hartree): 0.13479
Internal energy at 0 K (Hartree): -384.712148
Internal energy at 298.15 K (Hartree): -384.702812
Enthalpy at 298.15 K (Hartree): -384.701868
Free energy at 298.15 K (Hartree): -384.748691
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1801.7094883811
Atomization energy at 298.15 K (kcal/mol): -1810.9614810771
Atomization enthalpy at 298.15 K (kcal/mol): -1820.444397085
Atomization free energy at 298.15 K (kcal/mol): -1688.7566133631