Molecule SMILES: COCC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.9216, 1.49044, 1.12051
Dipole moment mu (Debye): 1.4102
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1115.9563
Zero-point vibrational energy (Hartree): 0.151244
Internal energy at 0 K (Hartree): -347.74367
Internal energy at 298.15 K (Hartree): -347.734666
Enthalpy at 298.15 K (Hartree): -347.733722
Free energy at 298.15 K (Hartree): -347.777447
Heat capacity at 298.15 K (cal/mol K): 32.588
Atomization energy at 0 K (kcal/mol): -1724.995258113
Atomization energy at 298.15 K (kcal/mol): -1735.343509032
Atomization enthalpy at 298.15 K (kcal/mol): -1745.420048554
Atomization free energy at 298.15 K (kcal/mol): -1606.062849834