Molecule SMILES: CC1C2OCC2(C)C1=O
Rotational constants A, B, C (GHz): 2.16293, 1.65402, 1.27035
Dipole moment mu (Debye): 1.8094
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1093.8195
Zero-point vibrational energy (Hartree): 0.157453
Internal energy at 0 K (Hartree): -423.016805
Internal energy at 298.15 K (Hartree): -423.007767
Enthalpy at 298.15 K (Hartree): -423.006823
Free energy at 298.15 K (Hartree): -423.050671
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -1855.866025117
Atomization energy at 298.15 K (kcal/mol): -1867.081493474
Atomization enthalpy at 298.15 K (kcal/mol): -1877.750401492
Atomization free energy at 298.15 K (kcal/mol): -1727.6063230621