Molecule SMILES: CC(C)(C)OCC#C
Rotational constants A, B, C (GHz): 4.03138, 1.05023, 1.02967
Dipole moment mu (Debye): 1.4619
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1259.8571
Zero-point vibrational energy (Hartree): 0.172351
Internal energy at 0 K (Hartree): -348.967595
Internal energy at 298.15 K (Hartree): -348.957484
Enthalpy at 298.15 K (Hartree): -348.95654
Free energy at 298.15 K (Hartree): -349.002637
Heat capacity at 298.15 K (cal/mol K): 36.875
Atomization energy at 0 K (kcal/mol): -1865.1675910241
Atomization energy at 298.15 K (kcal/mol): -1876.5982949681
Atomization enthalpy at 298.15 K (kcal/mol): -1887.8608265
Atomization free energy at 298.15 K (kcal/mol): -1733.658019858