Molecule SMILES: CCC1COC2C(C)C12
Rotational constants A, B, C (GHz): 2.60081, 1.23323, 1.08177
Dipole moment mu (Debye): 1.5061
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1276.7057
Zero-point vibrational energy (Hartree): 0.20637
Internal energy at 0 K (Hartree): -388.282386
Internal energy at 298.15 K (Hartree): -388.27303
Enthalpy at 298.15 K (Hartree): -388.272085
Free energy at 298.15 K (Hartree): -388.31648
Heat capacity at 298.15 K (cal/mol K): 35.432
Atomization energy at 0 K (kcal/mol): -2158.511105781
Atomization energy at 298.15 K (kcal/mol): -2173.0818647611
Atomization enthalpy at 298.15 K (kcal/mol): -2186.12212929
Atomization free energy at 298.15 K (kcal/mol): -2003.9085759061