Molecule SMILES: C#CC1=C(CCC1)CO
Rotational constants A, B, C (GHz): 2.11896, 1.53986, 0.9156
Dipole moment mu (Debye): 2.0687
Isotropic polarizability alpha (Bohr^3): 88.99
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1272.0992
Zero-point vibrational energy (Hartree): 0.158031
Internal energy at 0 K (Hartree): -385.871171
Internal energy at 298.15 K (Hartree): -385.861686
Enthalpy at 298.15 K (Hartree): -385.860742
Free energy at 298.15 K (Hartree): -385.905855
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -1901.1552321741
Atomization energy at 298.15 K (kcal/mol): -1912.0908315171
Atomization enthalpy at 298.15 K (kcal/mol): -1922.759739535
Atomization free energy at 298.15 K (kcal/mol): -1773.664856153