Molecule SMILES: Cc1cc(oc1C)C#C
Rotational constants A, B, C (GHz): 3.52625, 1.11112, 0.85385
Dipole moment mu (Debye): 1.4635
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1337.0209
Zero-point vibrational energy (Hartree): 0.133832
Internal energy at 0 K (Hartree): -384.706509
Internal energy at 298.15 K (Hartree): -384.697258
Enthalpy at 298.15 K (Hartree): -384.696313
Free energy at 298.15 K (Hartree): -384.740699
Heat capacity at 298.15 K (cal/mol K): 33.553
Atomization energy at 0 K (kcal/mol): -1798.17096513
Atomization energy at 298.15 K (kcal/mol): -1807.4762960911
Atomization enthalpy at 298.15 K (kcal/mol): -1816.95858459
Atomization free energy at 298.15 K (kcal/mol): -1683.7415614351