Molecule SMILES: CC(OC(C)(C)C)C#C
Rotational constants A, B, C (GHz): 2.33768, 1.1347, 0.93791
Dipole moment mu (Debye): 1.0534
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1405.7767
Zero-point vibrational energy (Hartree): 0.200414
Internal energy at 0 K (Hartree): -388.261503
Internal energy at 298.15 K (Hartree): -388.25013
Enthalpy at 298.15 K (Hartree): -388.249185
Free energy at 298.15 K (Hartree): -388.297613
Heat capacity at 298.15 K (cal/mol K): 42.451
Atomization energy at 0 K (kcal/mol): -2145.4068353341
Atomization energy at 298.15 K (kcal/mol): -2158.711908661
Atomization enthalpy at 298.15 K (kcal/mol): -2171.75217319
Atomization free energy at 298.15 K (kcal/mol): -1992.069363603