Molecule SMILES: CCc1ccoc1C#C
Rotational constants A, B, C (GHz): 2.0007, 1.62049, 0.94738
Dipole moment mu (Debye): 1.2265
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1234.9057
Zero-point vibrational energy (Hartree): 0.135095
Internal energy at 0 K (Hartree): -384.69687
Internal energy at 298.15 K (Hartree): -384.688156
Enthalpy at 298.15 K (Hartree): -384.687212
Free energy at 298.15 K (Hartree): -384.730798
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1792.122405879
Atomization energy at 298.15 K (kcal/mol): -1801.764709173
Atomization enthalpy at 298.15 K (kcal/mol): -1811.247625181
Atomization free energy at 298.15 K (kcal/mol): -1677.528594826