Molecule SMILES: CCC(C)(OC)C1CC1
Rotational constants A, B, C (GHz): 2.20103, 1.26891, 1.03788
Dipole moment mu (Debye): 1.0928
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1344.7075
Zero-point vibrational energy (Hartree): 0.226676
Internal energy at 0 K (Hartree): -389.471946
Internal energy at 298.15 K (Hartree): -389.461025
Enthalpy at 298.15 K (Hartree): -389.46008
Free energy at 298.15 K (Hartree): -389.50761
Heat capacity at 298.15 K (cal/mol K): 40.951
Atomization energy at 0 K (kcal/mol): -2277.1190919071
Atomization energy at 298.15 K (kcal/mol): -2292.4849047901
Atomization enthalpy at 298.15 K (kcal/mol): -2306.711161329
Atomization free energy at 298.15 K (kcal/mol): -2110.13078939