Molecule SMILES: CCC1=CC2OC2C1=O
Rotational constants A, B, C (GHz): 3.25332, 1.31315, 1.03566
Dipole moment mu (Debye): 3.104
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1162.8433
Zero-point vibrational energy (Hartree): 0.135529
Internal energy at 0 K (Hartree): -421.83255
Internal energy at 298.15 K (Hartree): -421.824367
Enthalpy at 298.15 K (Hartree): -421.823422
Free energy at 298.15 K (Hartree): -421.8657
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1740.5869742361
Atomization energy at 298.15 K (kcal/mol): -1750.5618573001
Atomization enthalpy at 298.15 K (kcal/mol): -1760.044145799
Atomization free energy at 298.15 K (kcal/mol): -1625.2489375091