Molecule SMILES: CC1CC2(C)COCC12
Rotational constants A, B, C (GHz): 2.23124, 1.69511, 1.25783
Dipole moment mu (Debye): 1.5007
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1134.886
Zero-point vibrational energy (Hartree): 0.207013
Internal energy at 0 K (Hartree): -388.296979
Internal energy at 298.15 K (Hartree): -388.288272
Enthalpy at 298.15 K (Hartree): -388.287328
Free energy at 298.15 K (Hartree): -388.329973
Heat capacity at 298.15 K (cal/mol K): 34.612
Atomization energy at 0 K (kcal/mol): -2167.6683446181
Atomization energy at 298.15 K (kcal/mol): -2182.6463569391
Atomization enthalpy at 298.15 K (kcal/mol): -2195.687248977
Atomization free energy at 298.15 K (kcal/mol): -2012.3755548431