Molecule SMILES: O=C(C#C)C1CC=CC1
Rotational constants A, B, C (GHz): 3.45649, 1.12794, 0.92234
Dipole moment mu (Debye): 2.7247
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1251.2047
Zero-point vibrational energy (Hartree): 0.135074
Internal energy at 0 K (Hartree): -384.680111
Internal energy at 298.15 K (Hartree): -384.671507
Enthalpy at 298.15 K (Hartree): -384.670562
Free energy at 298.15 K (Hartree): -384.714739
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1781.6059825481
Atomization energy at 298.15 K (kcal/mol): -1791.317311832
Atomization enthalpy at 298.15 K (kcal/mol): -1800.799600331
Atomization free energy at 298.15 K (kcal/mol): -1667.4514277951