Molecule SMILES: CC(C)CC(CO)C#C
Rotational constants A, B, C (GHz): 2.42341, 0.86259, 0.73637
Dipole moment mu (Debye): 1.5203
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1663.8499
Zero-point vibrational energy (Hartree): 0.202651
Internal energy at 0 K (Hartree): -388.262182
Internal energy at 298.15 K (Hartree): -388.250929
Enthalpy at 298.15 K (Hartree): -388.249985
Free energy at 298.15 K (Hartree): -388.299073
Heat capacity at 298.15 K (cal/mol K): 41.108
Atomization energy at 0 K (kcal/mol): -2145.8329139451
Atomization energy at 298.15 K (kcal/mol): -2159.2132883521
Atomization enthalpy at 298.15 K (kcal/mol): -2172.25418039
Atomization free energy at 298.15 K (kcal/mol): -1992.9855267431