Molecule SMILES: COC(C)CCC#C
Rotational constants A, B, C (GHz): 4.35514, 0.91654, 0.79317
Dipole moment mu (Debye): 1.7997
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1457.9633
Zero-point vibrational energy (Hartree): 0.17363
Internal energy at 0 K (Hartree): -348.968658
Internal energy at 298.15 K (Hartree): -348.958551
Enthalpy at 298.15 K (Hartree): -348.957607
Free energy at 298.15 K (Hartree): -349.004077
Heat capacity at 298.15 K (cal/mol K): 35.666
Atomization energy at 0 K (kcal/mol): -1865.834633091
Atomization energy at 298.15 K (kcal/mol): -1877.267847071
Atomization enthalpy at 298.15 K (kcal/mol): -1888.530378603
Atomization free energy at 298.15 K (kcal/mol): -1734.561632818