Molecule SMILES: OCC1=CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.83683, 1.36248, 0.9965
Dipole moment mu (Debye): 2.169
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1173.7621
Zero-point vibrational energy (Hartree): 0.136224
Internal energy at 0 K (Hartree): -421.840337
Internal energy at 298.15 K (Hartree): -421.832176
Enthalpy at 298.15 K (Hartree): -421.831232
Free energy at 298.15 K (Hartree): -421.873419
Heat capacity at 298.15 K (cal/mol K): 30.549
Atomization energy at 0 K (kcal/mol): -1745.473386819
Atomization energy at 298.15 K (kcal/mol): -1755.462075081
Atomization enthalpy at 298.15 K (kcal/mol): -1764.944991089
Atomization free energy at 298.15 K (kcal/mol): -1630.0926794801