Molecule SMILES: CC1CCOC2CCC12
Rotational constants A, B, C (GHz): 2.269, 1.71819, 1.1313
Dipole moment mu (Debye): 1.2666
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1167.2877
Zero-point vibrational energy (Hartree): 0.208059
Internal energy at 0 K (Hartree): -388.295734
Internal energy at 298.15 K (Hartree): -388.287452
Enthalpy at 298.15 K (Hartree): -388.286508
Free energy at 298.15 K (Hartree): -388.328151
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -2166.887095913
Atomization energy at 298.15 K (kcal/mol): -2182.131799559
Atomization enthalpy at 298.15 K (kcal/mol): -2195.172691597
Atomization free energy at 298.15 K (kcal/mol): -2011.232233445