Molecule SMILES: CC#CC(C)CC(C)O
Rotational constants A, B, C (GHz): 3.06294, 0.65799, 0.60933
Dipole moment mu (Debye): 1.4574
Isotropic polarizability alpha (Bohr^3): 91.92
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1970.874
Zero-point vibrational energy (Hartree): 0.202091
Internal energy at 0 K (Hartree): -388.277594
Internal energy at 298.15 K (Hartree): -388.265656
Enthalpy at 298.15 K (Hartree): -388.264712
Free energy at 298.15 K (Hartree): -388.316802
Heat capacity at 298.15 K (cal/mol K): 41.639
Atomization energy at 0 K (kcal/mol): -2155.5040826531
Atomization energy at 298.15 K (kcal/mol): -2168.4546133951
Atomization enthalpy at 298.15 K (kcal/mol): -2181.495505433
Atomization free energy at 298.15 K (kcal/mol): -2004.1106338041