Molecule SMILES: CC1OCCC2CCC12
Rotational constants A, B, C (GHz): 2.28253, 1.7191, 1.13547
Dipole moment mu (Debye): 1.1807
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1164.6287
Zero-point vibrational energy (Hartree): 0.20824
Internal energy at 0 K (Hartree): -388.296052
Internal energy at 298.15 K (Hartree): -388.28777
Enthalpy at 298.15 K (Hartree): -388.286826
Free energy at 298.15 K (Hartree): -388.328508
Heat capacity at 298.15 K (cal/mol K): 33.403
Atomization energy at 0 K (kcal/mol): -2167.086643775
Atomization energy at 298.15 K (kcal/mol): -2182.3313474211
Atomization enthalpy at 298.15 K (kcal/mol): -2195.372239459
Atomization free energy at 298.15 K (kcal/mol): -2011.456254158