Molecule SMILES: C1CCC2(C1)COCO2
Rotational constants A, B, C (GHz): 3.60782, 1.19342, 1.13921
Dipole moment mu (Debye): 1.2724
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1176.6657
Zero-point vibrational energy (Hartree): 0.184952
Internal energy at 0 K (Hartree): -424.244803
Internal energy at 298.15 K (Hartree): -424.236774
Enthalpy at 298.15 K (Hartree): -424.23583
Free energy at 298.15 K (Hartree): -424.278371
Heat capacity at 298.15 K (cal/mol K): 30.951
Atomization energy at 0 K (kcal/mol): -1998.5942021851
Atomization energy at 298.15 K (kcal/mol): -2012.2199326111
Atomization enthalpy at 298.15 K (kcal/mol): -2024.0748326391
Atomization free energy at 298.15 K (kcal/mol): -1856.7765406761