Molecule SMILES: CC(C)COC(C)C#C
Rotational constants A, B, C (GHz): 3.11868, 0.77245, 0.64493
Dipole moment mu (Debye): 1.1908
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1804.7195
Zero-point vibrational energy (Hartree): 0.201431
Internal energy at 0 K (Hartree): -388.256718
Internal energy at 298.15 K (Hartree): -388.245306
Enthalpy at 298.15 K (Hartree): -388.244362
Free energy at 298.15 K (Hartree): -388.293981
Heat capacity at 298.15 K (cal/mol K): 41.137
Atomization energy at 0 K (kcal/mol): -2142.404204769
Atomization energy at 298.15 K (kcal/mol): -2155.6848052451
Atomization enthalpy at 298.15 K (kcal/mol): -2168.725697283
Atomization free energy at 298.15 K (kcal/mol): -1989.790250915