Molecule SMILES: CC(C)CC(O)CC#C
Rotational constants A, B, C (GHz): 3.96316, 0.67107, 0.65479
Dipole moment mu (Debye): 1.6499
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1835.0918
Zero-point vibrational energy (Hartree): 0.201926
Internal energy at 0 K (Hartree): -388.265151
Internal energy at 298.15 K (Hartree): -388.253772
Enthalpy at 298.15 K (Hartree): -388.252828
Free energy at 298.15 K (Hartree): -388.302129
Heat capacity at 298.15 K (cal/mol K): 41.505
Atomization energy at 0 K (kcal/mol): -2147.6959881661
Atomization energy at 298.15 K (kcal/mol): -2160.9972964391
Atomization enthalpy at 298.15 K (kcal/mol): -2174.038188477
Atomization free energy at 298.15 K (kcal/mol): -1994.903194247