Molecule SMILES: CC(C)CC#CCOC
Rotational constants A, B, C (GHz): 4.82368, 0.48734, 0.4756
Dipole moment mu (Debye): 0.85
Isotropic polarizability alpha (Bohr^3): 93.7
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 2448.624
Zero-point vibrational energy (Hartree): 0.202259
Internal energy at 0 K (Hartree): -388.259487
Internal energy at 298.15 K (Hartree): -388.247811
Enthalpy at 298.15 K (Hartree): -388.246867
Free energy at 298.15 K (Hartree): -388.298994
Heat capacity at 298.15 K (cal/mol K): 40.248
Atomization energy at 0 K (kcal/mol): -2144.14177719
Atomization energy at 298.15 K (kcal/mol): -2157.25671529
Atomization enthalpy at 298.15 K (kcal/mol): -2170.297607328
Atomization free energy at 298.15 K (kcal/mol): -1992.9359535321