Molecule SMILES: CCC1CC2C(C)OC12
Rotational constants A, B, C (GHz): 2.85822, 1.10246, 1.06903
Dipole moment mu (Debye): 1.5141
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1321.7852
Zero-point vibrational energy (Hartree): 0.205696
Internal energy at 0 K (Hartree): -388.269151
Internal energy at 298.15 K (Hartree): -388.259939
Enthalpy at 298.15 K (Hartree): -388.258995
Free energy at 298.15 K (Hartree): -388.30326
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -2150.2060241661
Atomization energy at 298.15 K (kcal/mol): -2164.8671444421
Atomization enthalpy at 298.15 K (kcal/mol): -2177.90803648
Atomization free energy at 298.15 K (kcal/mol): -1995.6129069261