Molecule SMILES: CC(C)(C)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.08961, 1.55945, 1.2016
Dipole moment mu (Debye): 1.6103
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1163.4005
Zero-point vibrational energy (Hartree): 0.178356
Internal energy at 0 K (Hartree): -387.041992
Internal energy at 298.15 K (Hartree): -387.031773
Enthalpy at 298.15 K (Hartree): -387.030829
Free energy at 298.15 K (Hartree): -387.076292
Heat capacity at 298.15 K (cal/mol K): 39.184
Atomization energy at 0 K (kcal/mol): -2008.0043271491
Atomization energy at 298.15 K (kcal/mol): -2020.2564403741
Atomization enthalpy at 298.15 K (kcal/mol): -2032.111340402
Atomization free energy at 298.15 K (kcal/mol): -1866.9020259001