Molecule SMILES: O=CC1(CC#C)CCO1
Rotational constants A, B, C (GHz): 2.39503, 1.33851, 1.04868
Dipole moment mu (Debye): 2.0247
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1182.2965
Zero-point vibrational energy (Hartree): 0.132647
Internal energy at 0 K (Hartree): -421.777329
Internal energy at 298.15 K (Hartree): -421.768025
Enthalpy at 298.15 K (Hartree): -421.767081
Free energy at 298.15 K (Hartree): -421.812574
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -1705.9352997471
Atomization energy at 298.15 K (kcal/mol): -1715.2067452221
Atomization enthalpy at 298.15 K (kcal/mol): -1724.68966123
Atomization free energy at 298.15 K (kcal/mol): -1591.911894375