Molecule SMILES: CC(C)COCC1CC1
Rotational constants A, B, C (GHz): 4.64565, 0.58688, 0.56595
Dipole moment mu (Debye): 0.7579
Isotropic polarizability alpha (Bohr^3): 91.15
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 2111.1311
Zero-point vibrational energy (Hartree): 0.22703
Internal energy at 0 K (Hartree): -389.478722
Internal energy at 298.15 K (Hartree): -389.467757
Enthalpy at 298.15 K (Hartree): -389.466813
Free energy at 298.15 K (Hartree): -389.515866
Heat capacity at 298.15 K (cal/mol K): 39.702
Atomization energy at 0 K (kcal/mol): -2281.3710928911
Atomization energy at 298.15 K (kcal/mol): -2296.7092953781
Atomization enthalpy at 298.15 K (kcal/mol): -2310.936179426
Atomization free energy at 298.15 K (kcal/mol): -2115.3115036941