Molecule SMILES: OCC12CCC=C1CO2
Rotational constants A, B, C (GHz): 2.5419, 1.62227, 1.19201
Dipole moment mu (Debye): 2.3509
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1078.9768
Zero-point vibrational energy (Hartree): 0.160128
Internal energy at 0 K (Hartree): -422.98942
Internal energy at 298.15 K (Hartree): -422.981391
Enthalpy at 298.15 K (Hartree): -422.980446
Free energy at 298.15 K (Hartree): -423.021936
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1838.6816911521
Atomization energy at 298.15 K (kcal/mol): -1850.5303160901
Atomization enthalpy at 298.15 K (kcal/mol): -1861.198596599
Atomization free energy at 298.15 K (kcal/mol): -1709.5748519471