Molecule SMILES: CC1C2CC1(C2)OC=O
Rotational constants A, B, C (GHz): 2.93404, 1.15544, 0.99587
Dipole moment mu (Debye): 4.1755
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1249.2718
Zero-point vibrational energy (Hartree): 0.158581
Internal energy at 0 K (Hartree): -423.002711
Internal energy at 298.15 K (Hartree): -422.994172
Enthalpy at 298.15 K (Hartree): -422.993228
Free energy at 298.15 K (Hartree): -423.03676
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1847.021913271
Atomization energy at 298.15 K (kcal/mol): -1858.5505086191
Atomization enthalpy at 298.15 K (kcal/mol): -1869.219416637
Atomization free energy at 298.15 K (kcal/mol): -1718.8770453631