Molecule SMILES: CC(C)C12CC1C(C)O2
Rotational constants A, B, C (GHz): 3.42393, 1.08729, 0.96396
Dipole moment mu (Debye): 1.4263
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1362.466
Zero-point vibrational energy (Hartree): 0.203903
Internal energy at 0 K (Hartree): -388.266222
Internal energy at 298.15 K (Hartree): -388.256408
Enthalpy at 298.15 K (Hartree): -388.255464
Free energy at 298.15 K (Hartree): -388.30057
Heat capacity at 298.15 K (cal/mol K): 37.546
Atomization energy at 0 K (kcal/mol): -2148.3680503051
Atomization energy at 298.15 K (kcal/mol): -2162.6514101631
Atomization enthalpy at 298.15 K (kcal/mol): -2175.692302201
Atomization free energy at 298.15 K (kcal/mol): -1993.9249077161