Molecule SMILES: CCC1(C#C)C(C)C1O
Rotational constants A, B, C (GHz): 1.93735, 1.38001, 1.10868
Dipole moment mu (Debye): 1.8528
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1258.5766
Zero-point vibrational energy (Hartree): 0.179025
Internal energy at 0 K (Hartree): -387.046049
Internal energy at 298.15 K (Hartree): -387.035347
Enthalpy at 298.15 K (Hartree): -387.034403
Free energy at 298.15 K (Hartree): -387.081262
Heat capacity at 298.15 K (cal/mol K): 39.52
Atomization energy at 0 K (kcal/mol): -2010.550131162
Atomization energy at 298.15 K (kcal/mol): -2022.4991575401
Atomization enthalpy at 298.15 K (kcal/mol): -2034.354057568
Atomization free energy at 298.15 K (kcal/mol): -1870.0207456301