Molecule SMILES: CC12C(O)C1OC2C#C
Rotational constants A, B, C (GHz): 2.22347, 1.54066, 1.3419
Dipole moment mu (Debye): 1.9129
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1058.0566
Zero-point vibrational energy (Hartree): 0.133158
Internal energy at 0 K (Hartree): -421.739317
Internal energy at 298.15 K (Hartree): -421.730476
Enthalpy at 298.15 K (Hartree): -421.729531
Free energy at 298.15 K (Hartree): -421.772477
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -1682.0824276391
Atomization energy at 298.15 K (kcal/mol): -1691.644409781
Atomization enthalpy at 298.15 K (kcal/mol): -1701.12669828
Atomization free energy at 298.15 K (kcal/mol): -1566.750666002