Molecule SMILES: CC1CC2CC11COC21
Rotational constants A, B, C (GHz): 2.47078, 1.8216, 1.46055
Dipole moment mu (Debye): 1.7772
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1008.8205
Zero-point vibrational energy (Hartree): 0.184338
Internal energy at 0 K (Hartree): -386.985965
Internal energy at 298.15 K (Hartree): -386.978538
Enthalpy at 298.15 K (Hartree): -386.977594
Free energy at 298.15 K (Hartree): -387.017271
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1972.8468804061
Atomization energy at 298.15 K (kcal/mol): -1986.8509987591
Atomization enthalpy at 298.15 K (kcal/mol): -1998.705898787
Atomization free energy at 298.15 K (kcal/mol): -1829.8658172111