Molecule SMILES: CC1=C(CC(O)C1)C#C
Rotational constants A, B, C (GHz): 2.48648, 1.28296, 0.95697
Dipole moment mu (Debye): 1.4246
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1268.4875
Zero-point vibrational energy (Hartree): 0.157669
Internal energy at 0 K (Hartree): -385.884634
Internal energy at 298.15 K (Hartree): -385.875334
Enthalpy at 298.15 K (Hartree): -385.87439
Free energy at 298.15 K (Hartree): -385.918454
Heat capacity at 298.15 K (cal/mol K): 35.281
Atomization energy at 0 K (kcal/mol): -1909.6033858411
Atomization energy at 298.15 K (kcal/mol): -1920.6550743491
Atomization enthalpy at 298.15 K (kcal/mol): -1931.323982367
Atomization free energy at 298.15 K (kcal/mol): -1781.5708420441