Molecule SMILES: CC(C)C1COC2CC12
Rotational constants A, B, C (GHz): 2.94079, 1.21727, 0.96813
Dipole moment mu (Debye): 1.4778
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1306.9067
Zero-point vibrational energy (Hartree): 0.206298
Internal energy at 0 K (Hartree): -388.285079
Internal energy at 298.15 K (Hartree): -388.276046
Enthalpy at 298.15 K (Hartree): -388.275102
Free energy at 298.15 K (Hartree): -388.318593
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -2160.200987518
Atomization energy at 298.15 K (kcal/mol): -2174.9744319051
Atomization enthalpy at 298.15 K (kcal/mol): -2188.015323943
Atomization free energy at 298.15 K (kcal/mol): -2005.2345024231