Molecule SMILES: CCC12CC1C(=O)OC2
Rotational constants A, B, C (GHz): 3.951, 1.09851, 0.98661
Dipole moment mu (Debye): 4.8184
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1245.4776
Zero-point vibrational energy (Hartree): 0.159951
Internal energy at 0 K (Hartree): -423.068349
Internal energy at 298.15 K (Hartree): -423.059986
Enthalpy at 298.15 K (Hartree): -423.059041
Free energy at 298.15 K (Hartree): -423.101475
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -1888.2103490131
Atomization energy at 298.15 K (kcal/mol): -1899.8493859451
Atomization enthalpy at 298.15 K (kcal/mol): -1910.517666454
Atomization free energy at 298.15 K (kcal/mol): -1759.4862902981