Molecule SMILES: OC12C=CCC3OC1C23
Rotational constants A, B, C (GHz): 2.81007, 1.93485, 1.41654
Dipole moment mu (Debye): 0.3709
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 926.6867
Zero-point vibrational energy (Hartree): 0.136878
Internal energy at 0 K (Hartree): -421.786779
Internal energy at 298.15 K (Hartree): -421.779843
Enthalpy at 298.15 K (Hartree): -421.778898
Free energy at 298.15 K (Hartree): -421.817588
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1711.8652597971
Atomization energy at 298.15 K (kcal/mol): -1722.6226465841
Atomization enthalpy at 298.15 K (kcal/mol): -1732.104935083
Atomization free energy at 298.15 K (kcal/mol): -1595.0582245011