Molecule SMILES: CC(C)OC(C)(C)C#C
Rotational constants A, B, C (GHz): 2.49884, 1.00388, 0.97006
Dipole moment mu (Debye): 1.4267
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1432.37
Zero-point vibrational energy (Hartree): 0.200133
Internal energy at 0 K (Hartree): -388.258666
Internal energy at 298.15 K (Hartree): -388.247144
Enthalpy at 298.15 K (Hartree): -388.2462
Free energy at 298.15 K (Hartree): -388.295241
Heat capacity at 298.15 K (cal/mol K): 42.665
Atomization energy at 0 K (kcal/mol): -2143.6265923011
Atomization energy at 298.15 K (kcal/mol): -2156.838166787
Atomization enthalpy at 298.15 K (kcal/mol): -2169.879058825
Atomization free energy at 298.15 K (kcal/mol): -1990.580912255