Molecule SMILES: COCC1(CC1C)C#C
Rotational constants A, B, C (GHz): 2.13131, 1.22442, 0.90425
Dipole moment mu (Debye): 1.1032
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1385.8871
Zero-point vibrational energy (Hartree): 0.179346
Internal energy at 0 K (Hartree): -387.034694
Internal energy at 298.15 K (Hartree): -387.024194
Enthalpy at 298.15 K (Hartree): -387.023249
Free energy at 298.15 K (Hartree): -387.070128
Heat capacity at 298.15 K (cal/mol K): 38.239
Atomization energy at 0 K (kcal/mol): -2003.4247664671
Atomization energy at 298.15 K (kcal/mol): -2015.5005496631
Atomization enthalpy at 298.15 K (kcal/mol): -2027.354822182
Atomization free energy at 298.15 K (kcal/mol): -1863.034060424