Molecule SMILES: CC1CC2C(C)(C)C12O
Rotational constants A, B, C (GHz): 2.19059, 1.47162, 1.27401
Dipole moment mu (Debye): 1.1456
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1180.9369
Zero-point vibrational energy (Hartree): 0.203561
Internal energy at 0 K (Hartree): -388.266945
Internal energy at 298.15 K (Hartree): -388.256799
Enthalpy at 298.15 K (Hartree): -388.255855
Free energy at 298.15 K (Hartree): -388.300878
Heat capacity at 298.15 K (cal/mol K): 39.12
Atomization energy at 0 K (kcal/mol): -2148.8217393121
Atomization energy at 298.15 K (kcal/mol): -2162.8967661821
Atomization enthalpy at 298.15 K (kcal/mol): -2175.93765822
Atomization free energy at 298.15 K (kcal/mol): -1994.1181804881