Molecule SMILES: CCC(C)(OC)C#C
Rotational constants A, B, C (GHz): 2.28201, 1.79536, 1.41782
Dipole moment mu (Debye): 1.4267
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1034.2994
Zero-point vibrational energy (Hartree): 0.172918
Internal energy at 0 K (Hartree): -348.962355
Internal energy at 298.15 K (Hartree): -348.95226
Enthalpy at 298.15 K (Hartree): -348.951316
Free energy at 298.15 K (Hartree): -348.996697
Heat capacity at 298.15 K (cal/mol K): 36.78
Atomization energy at 0 K (kcal/mol): -1861.879443864
Atomization energy at 298.15 K (kcal/mol): -1873.3201879521
Atomization enthalpy at 298.15 K (kcal/mol): -1884.582719484
Atomization free energy at 298.15 K (kcal/mol): -1729.930616398