Molecule SMILES: OC1(C#C)C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.87405, 1.12232, 1.10853
Dipole moment mu (Debye): 2.8554
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1120.6761
Zero-point vibrational energy (Hartree): 0.109972
Internal energy at 0 K (Hartree): -420.572298
Internal energy at 298.15 K (Hartree): -420.564088
Enthalpy at 298.15 K (Hartree): -420.563144
Free energy at 298.15 K (Hartree): -420.60489
Heat capacity at 298.15 K (cal/mol K): 31.467
Atomization energy at 0 K (kcal/mol): -1577.6191218821
Atomization energy at 298.15 K (kcal/mol): -1585.7999567151
Atomization enthalpy at 298.15 K (kcal/mol): -1594.096880713
Atomization free energy at 298.15 K (kcal/mol): -1475.301896905