Molecule SMILES: COCC1(CCC1)C#C
Rotational constants A, B, C (GHz): 2.05117, 1.30886, 0.94585
Dipole moment mu (Debye): 1.3921
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1348.5171
Zero-point vibrational energy (Hartree): 0.180342
Internal energy at 0 K (Hartree): -387.033491
Internal energy at 298.15 K (Hartree): -387.023531
Enthalpy at 298.15 K (Hartree): -387.022587
Free energy at 298.15 K (Hartree): -387.068561
Heat capacity at 298.15 K (cal/mol K): 36.585
Atomization energy at 0 K (kcal/mol): -2002.6698731401
Atomization energy at 298.15 K (kcal/mol): -2015.084511196
Atomization enthalpy at 298.15 K (kcal/mol): -2026.939411224
Atomization free energy at 298.15 K (kcal/mol): -1862.050753821