Molecule SMILES: O=C(C#C)C12CCC1O2
Rotational constants A, B, C (GHz): 3.03531, 1.3608, 1.02712
Dipole moment mu (Debye): 4.1762
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1125.5291
Zero-point vibrational energy (Hartree): 0.110187
Internal energy at 0 K (Hartree): -420.558782
Internal energy at 298.15 K (Hartree): -420.550587
Enthalpy at 298.15 K (Hartree): -420.549643
Free energy at 298.15 K (Hartree): -420.592254
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1569.1377102381
Atomization energy at 298.15 K (kcal/mol): -1577.3279577061
Atomization enthalpy at 298.15 K (kcal/mol): -1585.624881704
Atomization free energy at 298.15 K (kcal/mol): -1467.3726931811