Molecule SMILES: CC12CC3CCC1C3O2
Rotational constants A, B, C (GHz): 2.95527, 1.6652, 1.55009
Dipole moment mu (Debye): 1.6963
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 986.969
Zero-point vibrational energy (Hartree): 0.185526
Internal energy at 0 K (Hartree): -387.094325
Internal energy at 298.15 K (Hartree): -387.087149
Enthalpy at 298.15 K (Hartree): -387.086205
Free energy at 298.15 K (Hartree): -387.125373
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -2040.8437556461
Atomization energy at 298.15 K (kcal/mol): -2055.0053787581
Atomization enthalpy at 298.15 K (kcal/mol): -2066.860278786
Atomization free energy at 298.15 K (kcal/mol): -1897.7007951291