Molecule SMILES: CCC(C)COCC#C
Rotational constants A, B, C (GHz): 5.21216, 0.56466, 0.53485
Dipole moment mu (Debye): 1.1912
Isotropic polarizability alpha (Bohr^3): 89.82
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 2120.9668
Zero-point vibrational energy (Hartree): 0.201843
Internal energy at 0 K (Hartree): -388.251683
Internal energy at 298.15 K (Hartree): -388.240229
Enthalpy at 298.15 K (Hartree): -388.239285
Free energy at 298.15 K (Hartree): -388.289369
Heat capacity at 298.15 K (cal/mol K): 40.4
Atomization energy at 0 K (kcal/mol): -2139.2446969541
Atomization energy at 298.15 K (kcal/mol): -2152.4989420521
Atomization enthalpy at 298.15 K (kcal/mol): -2165.53983409
Atomization free energy at 298.15 K (kcal/mol): -1986.8961794071