Molecule SMILES: CC1CC2(CC12)OC=O
Rotational constants A, B, C (GHz): 5.2206, 0.85883, 0.81728
Dipole moment mu (Debye): 3.9976
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1434.1659
Zero-point vibrational energy (Hartree): 0.157903
Internal energy at 0 K (Hartree): -423.020208
Internal energy at 298.15 K (Hartree): -423.011382
Enthalpy at 298.15 K (Hartree): -423.010437
Free energy at 298.15 K (Hartree): -423.054087
Heat capacity at 298.15 K (cal/mol K): 32.71
Atomization energy at 0 K (kcal/mol): -1858.0014382441
Atomization energy at 298.15 K (kcal/mol): -1869.3499385091
Atomization enthalpy at 298.15 K (kcal/mol): -1880.0182190181
Atomization free energy at 298.15 K (kcal/mol): -1729.7498938061