Molecule SMILES: CC1C2CC(C)(C)C12O
Rotational constants A, B, C (GHz): 2.14717, 1.52888, 1.31185
Dipole moment mu (Debye): 1.2377
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1158.9764
Zero-point vibrational energy (Hartree): 0.203752
Internal energy at 0 K (Hartree): -388.266869
Internal energy at 298.15 K (Hartree): -388.256915
Enthalpy at 298.15 K (Hartree): -388.255971
Free energy at 298.15 K (Hartree): -388.30047
Heat capacity at 298.15 K (cal/mol K): 38.968
Atomization energy at 0 K (kcal/mol): -2148.774048628
Atomization energy at 298.15 K (kcal/mol): -2162.9695572261
Atomization enthalpy at 298.15 K (kcal/mol): -2176.010449264
Atomization free energy at 298.15 K (kcal/mol): -1993.8621568161