Molecule SMILES: CC1=CCC(O)C1C#C
Rotational constants A, B, C (GHz): 2.04248, 1.76416, 1.06298
Dipole moment mu (Debye): 1.4264
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1162.3391
Zero-point vibrational energy (Hartree): 0.15782
Internal energy at 0 K (Hartree): -385.873756
Internal energy at 298.15 K (Hartree): -385.864617
Enthalpy at 298.15 K (Hartree): -385.863673
Free energy at 298.15 K (Hartree): -385.907293
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -1902.7773429391
Atomization energy at 298.15 K (kcal/mol): -1913.9300603961
Atomization enthalpy at 298.15 K (kcal/mol): -1924.598968414
Atomization free energy at 298.15 K (kcal/mol): -1774.567214095