Molecule SMILES: CC(OCCC#C)C#C
Rotational constants A, B, C (GHz): 4.7495, 0.62258, 0.56964
Dipole moment mu (Debye): 1.1477
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1906.1385
Zero-point vibrational energy (Hartree): 0.154513
Internal energy at 0 K (Hartree): -385.811265
Internal energy at 298.15 K (Hartree): -385.800539
Enthalpy at 298.15 K (Hartree): -385.799595
Free energy at 298.15 K (Hartree): -385.84834
Heat capacity at 298.15 K (cal/mol K): 37.924
Atomization energy at 0 K (kcal/mol): -1863.56367802
Atomization energy at 298.15 K (kcal/mol): -1873.720538694
Atomization enthalpy at 298.15 K (kcal/mol): -1884.389446712
Atomization free energy at 298.15 K (kcal/mol): -1737.573676018