Molecule SMILES: COC12CC3(O)C1CC23
Rotational constants A, B, C (GHz): 3.4236, 1.34949, 1.15799
Dipole moment mu (Debye): 1.1869
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1108.7835
Zero-point vibrational energy (Hartree): 0.158146
Internal energy at 0 K (Hartree): -422.938998
Internal energy at 298.15 K (Hartree): -422.930669
Enthalpy at 298.15 K (Hartree): -422.929725
Free energy at 298.15 K (Hartree): -422.971671
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1807.0414323541
Atomization energy at 298.15 K (kcal/mol): -1818.701804592
Atomization enthalpy at 298.15 K (kcal/mol): -1829.37071261
Atomization free energy at 298.15 K (kcal/mol): -1678.0331120621