Molecule SMILES: CC(C)OCCC1CC1
Rotational constants A, B, C (GHz): 4.66041, 0.56317, 0.54321
Dipole moment mu (Debye): 0.9599
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 2177.6897
Zero-point vibrational energy (Hartree): 0.226845
Internal energy at 0 K (Hartree): -389.480752
Internal energy at 298.15 K (Hartree): -389.469706
Enthalpy at 298.15 K (Hartree): -389.468761
Free energy at 298.15 K (Hartree): -389.5183
Heat capacity at 298.15 K (cal/mol K): 39.933
Atomization energy at 0 K (kcal/mol): -2282.644936161
Atomization energy at 298.15 K (kcal/mol): -2297.932310419
Atomization enthalpy at 298.15 K (kcal/mol): -2312.158566958
Atomization free energy at 298.15 K (kcal/mol): -2116.8388606