Molecule SMILES: CC(C)C1(CC1O)C#C
Rotational constants A, B, C (GHz): 1.7999, 1.51153, 1.14953
Dipole moment mu (Debye): 1.7361
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1225.0099
Zero-point vibrational energy (Hartree): 0.178887
Internal energy at 0 K (Hartree): -387.0463
Internal energy at 298.15 K (Hartree): -387.035806
Enthalpy at 298.15 K (Hartree): -387.034862
Free energy at 298.15 K (Hartree): -387.081114
Heat capacity at 298.15 K (cal/mol K): 39.486
Atomization energy at 0 K (kcal/mol): -2010.707635921
Atomization energy at 298.15 K (kcal/mol): -2022.7871841711
Atomization enthalpy at 298.15 K (kcal/mol): -2034.642084199
Atomization free energy at 298.15 K (kcal/mol): -1869.9278742981