Molecule SMILES: CCC1(CCC1)COC
Rotational constants A, B, C (GHz): 1.90982, 1.27407, 0.91956
Dipole moment mu (Debye): 0.904
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1444.0393
Zero-point vibrational energy (Hartree): 0.227748
Internal energy at 0 K (Hartree): -389.476421
Internal energy at 298.15 K (Hartree): -389.465791
Enthalpy at 298.15 K (Hartree): -389.464847
Free energy at 298.15 K (Hartree): -389.512471
Heat capacity at 298.15 K (cal/mol K): 39.034
Atomization energy at 0 K (kcal/mol): -2279.9271946821
Atomization energy at 298.15 K (kcal/mol): -2295.4756126841
Atomization enthalpy at 298.15 K (kcal/mol): -2309.702496732
Atomization free energy at 298.15 K (kcal/mol): -2113.181110639