Molecule SMILES: Cc1ccoc1C#C
Rotational constants A, B, C (GHz): 3.40851, 1.98324, 1.26357
Dipole moment mu (Debye): 1.2414
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 914.724
Zero-point vibrational energy (Hartree): 0.106396
Internal energy at 0 K (Hartree): -345.409214
Internal energy at 298.15 K (Hartree): -345.401755
Enthalpy at 298.15 K (Hartree): -345.400811
Free energy at 298.15 K (Hartree): -345.440923
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1515.8063478371
Atomization energy at 298.15 K (kcal/mol): -1523.569889185
Atomization enthalpy at 298.15 K (kcal/mol): -1531.274444687
Atomization free energy at 298.15 K (kcal/mol): -1422.31817449