Molecule SMILES: C1OC11CCC2CC1C2
Rotational constants A, B, C (GHz): 2.96315, 1.55702, 1.35478
Dipole moment mu (Debye): 1.8093
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1042.344
Zero-point vibrational energy (Hartree): 0.185398
Internal energy at 0 K (Hartree): -387.072896
Internal energy at 298.15 K (Hartree): -387.065584
Enthalpy at 298.15 K (Hartree): -387.06464
Free energy at 298.15 K (Hartree): -387.104344
Heat capacity at 298.15 K (cal/mol K): 30.494
Atomization energy at 0 K (kcal/mol): -2027.3968652851
Atomization energy at 298.15 K (kcal/mol): -2041.473147173
Atomization enthalpy at 298.15 K (kcal/mol): -2053.328047201
Atomization free energy at 298.15 K (kcal/mol): -1884.504908368