Molecule SMILES: CC(C)C12CCC1OC2
Rotational constants A, B, C (GHz): 2.5514, 1.3499, 1.16774
Dipole moment mu (Debye): 1.8795
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1207.0713
Zero-point vibrational energy (Hartree): 0.205191
Internal energy at 0 K (Hartree): -388.264914
Internal energy at 298.15 K (Hartree): -388.255571
Enthalpy at 298.15 K (Hartree): -388.254627
Free energy at 298.15 K (Hartree): -388.298972
Heat capacity at 298.15 K (cal/mol K): 35.772
Atomization energy at 0 K (kcal/mol): -2147.547268533
Atomization energy at 298.15 K (kcal/mol): -2162.1261851301
Atomization enthalpy at 298.15 K (kcal/mol): -2175.167077168
Atomization free energy at 298.15 K (kcal/mol): -1992.9221483341