Molecule SMILES: CC1=CC(O)C(C1)C#C
Rotational constants A, B, C (GHz): 2.51015, 1.21746, 0.87441
Dipole moment mu (Debye): 2.4119
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1341.0579
Zero-point vibrational energy (Hartree): 0.157673
Internal energy at 0 K (Hartree): -385.873233
Internal energy at 298.15 K (Hartree): -385.863895
Enthalpy at 298.15 K (Hartree): -385.862951
Free energy at 298.15 K (Hartree): -385.907412
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -1902.4491557321
Atomization energy at 298.15 K (kcal/mol): -1913.4769988981
Atomization enthalpy at 298.15 K (kcal/mol): -1924.145906916
Atomization free energy at 298.15 K (kcal/mol): -1774.6418876661