Molecule SMILES: CC1=CC(O)(CC1)C#C
Rotational constants A, B, C (GHz): 3.00897, 1.10638, 1.03335
Dipole moment mu (Debye): 1.3871
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1270.3502
Zero-point vibrational energy (Hartree): 0.15704
Internal energy at 0 K (Hartree): -385.872794
Internal energy at 298.15 K (Hartree): -385.863322
Enthalpy at 298.15 K (Hartree): -385.862378
Free energy at 298.15 K (Hartree): -385.906777
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1902.173679281
Atomization energy at 298.15 K (kcal/mol): -1913.117436241
Atomization enthalpy at 298.15 K (kcal/mol): -1923.786344259
Atomization free energy at 298.15 K (kcal/mol): -1774.243419451