Molecule SMILES: CC1(C#C)C2C3OC2C13
Rotational constants A, B, C (GHz): 3.39621, 1.45801, 1.17278
Dipole moment mu (Debye): 1.6115
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1050.557
Zero-point vibrational energy (Hartree): 0.133712
Internal energy at 0 K (Hartree): -384.557954
Internal energy at 298.15 K (Hartree): -384.550165
Enthalpy at 298.15 K (Hartree): -384.549221
Free energy at 298.15 K (Hartree): -384.58988
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1704.9513656351
Atomization energy at 298.15 K (kcal/mol): -1715.1741147541
Atomization enthalpy at 298.15 K (kcal/mol): -1724.657030762
Atomization free energy at 298.15 K (kcal/mol): -1589.1012815641