Molecule SMILES: OCC12CC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.63689, 1.5903, 1.36321
Dipole moment mu (Debye): 2.4841
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1000.9491
Zero-point vibrational energy (Hartree): 0.136102
Internal energy at 0 K (Hartree): -421.807851
Internal energy at 298.15 K (Hartree): -421.800007
Enthalpy at 298.15 K (Hartree): -421.799062
Free energy at 298.15 K (Hartree): -421.840398
Heat capacity at 298.15 K (cal/mol K): 30.223
Atomization energy at 0 K (kcal/mol): -1725.0881294451
Atomization energy at 298.15 K (kcal/mol): -1735.2757380601
Atomization enthalpy at 298.15 K (kcal/mol): -1744.758026559
Atomization free energy at 298.15 K (kcal/mol): -1609.371704791