Molecule SMILES: O=C1C=C(C#C)C2CC12
Rotational constants A, B, C (GHz): 3.54337, 1.25219, 0.98342
Dipole moment mu (Debye): 3.6889
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1149.2058
Zero-point vibrational energy (Hartree): 0.1126
Internal energy at 0 K (Hartree): -383.480502
Internal energy at 298.15 K (Hartree): -383.473035
Enthalpy at 298.15 K (Hartree): -383.472091
Free energy at 298.15 K (Hartree): -383.512444
Heat capacity at 298.15 K (cal/mol K): 29.038
Atomization energy at 0 K (kcal/mol): -1656.6921584811
Atomization energy at 298.15 K (kcal/mol): -1665.33986001
Atomization enthalpy at 298.15 K (kcal/mol): -1673.636784008
Atomization free energy at 298.15 K (kcal/mol): -1554.223076326