Molecule SMILES: CC12OCC1CCC=C2
Rotational constants A, B, C (GHz): 2.508, 1.67171, 1.28487
Dipole moment mu (Debye): 1.9287
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1080.0442
Zero-point vibrational energy (Hartree): 0.18411
Internal energy at 0 K (Hartree): -387.094618
Internal energy at 298.15 K (Hartree): -387.086507
Enthalpy at 298.15 K (Hartree): -387.085563
Free energy at 298.15 K (Hartree): -387.127031
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -2041.0276157831
Atomization energy at 298.15 K (kcal/mol): -2054.60251798
Atomization enthalpy at 298.15 K (kcal/mol): -2066.457418008
Atomization free energy at 298.15 K (kcal/mol): -1898.741205051