Molecule SMILES: OC12C3COC1C=CC23
Rotational constants A, B, C (GHz): 2.36662, 2.05402, 1.74051
Dipole moment mu (Debye): 2.193
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 877.2992
Zero-point vibrational energy (Hartree): 0.138045
Internal energy at 0 K (Hartree): -421.808053
Internal energy at 298.15 K (Hartree): -421.801304
Enthalpy at 298.15 K (Hartree): -421.80036
Free energy at 298.15 K (Hartree): -421.8387
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1725.214886263
Atomization energy at 298.15 K (kcal/mol): -1736.0896172331
Atomization enthalpy at 298.15 K (kcal/mol): -1745.572533241
Atomization free energy at 298.15 K (kcal/mol): -1608.3061945091