Molecule SMILES: OC12CC3(CC1C23)C=O
Rotational constants A, B, C (GHz): 3.49313, 1.30443, 1.11276
Dipole moment mu (Debye): 3.2518
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1089.7413
Zero-point vibrational energy (Hartree): 0.13497
Internal energy at 0 K (Hartree): -421.776607
Internal energy at 298.15 K (Hartree): -421.768803
Enthalpy at 298.15 K (Hartree): -421.767858
Free energy at 298.15 K (Hartree): -421.808982
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1705.4822382491
Atomization energy at 298.15 K (kcal/mol): -1715.6949472241
Atomization enthalpy at 298.15 K (kcal/mol): -1725.177235723
Atomization free energy at 298.15 K (kcal/mol): -1589.6578820471