Molecule SMILES: CCC1C2OC(C)(C)C12
Rotational constants A, B, C (GHz): 3.34835, 1.08567, 0.98038
Dipole moment mu (Debye): 1.4617
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1357.384
Zero-point vibrational energy (Hartree): 0.203865
Internal energy at 0 K (Hartree): -388.26168
Internal energy at 298.15 K (Hartree): -388.251909
Enthalpy at 298.15 K (Hartree): -388.250965
Free energy at 298.15 K (Hartree): -388.295827
Heat capacity at 298.15 K (cal/mol K): 37.561
Atomization energy at 0 K (kcal/mol): -2145.5179044271
Atomization energy at 298.15 K (kcal/mol): -2159.8282471721
Atomization enthalpy at 298.15 K (kcal/mol): -2172.86913921
Atomization free energy at 298.15 K (kcal/mol): -1990.948632529