Molecule SMILES: CC(C)C1OC1C#C
Rotational constants A, B, C (GHz): 3.12651, 1.44452, 1.18911
Dipole moment mu (Debye): 1.7222
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1081.1694
Zero-point vibrational energy (Hartree): 0.150697
Internal energy at 0 K (Hartree): -347.75566
Internal energy at 298.15 K (Hartree): -347.746628
Enthalpy at 298.15 K (Hartree): -347.745684
Free energy at 298.15 K (Hartree): -347.789323
Heat capacity at 298.15 K (cal/mol K): 32.999
Atomization energy at 0 K (kcal/mol): -1732.519091023
Atomization energy at 298.15 K (kcal/mol): -1742.84977169
Atomization enthalpy at 298.15 K (kcal/mol): -1752.926311212
Atomization free energy at 298.15 K (kcal/mol): -1613.5151467181