Molecule SMILES: CC(C#C)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.49057, 1.27562, 1.11419
Dipole moment mu (Debye): 2.0452
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1226.4214
Zero-point vibrational energy (Hartree): 0.179706
Internal energy at 0 K (Hartree): -387.046423
Internal energy at 298.15 K (Hartree): -387.036408
Enthalpy at 298.15 K (Hartree): -387.035463
Free energy at 298.15 K (Hartree): -387.081177
Heat capacity at 298.15 K (cal/mol K): 37.398
Atomization energy at 0 K (kcal/mol): -2010.7848195281
Atomization energy at 298.15 K (kcal/mol): -2023.1649445891
Atomization enthalpy at 298.15 K (kcal/mol): -2035.019217108
Atomization free energy at 298.15 K (kcal/mol): -1869.9674073651