Molecule SMILES: CC1CCOC11CCC1
Rotational constants A, B, C (GHz): 2.57361, 1.46199, 1.24626
Dipole moment mu (Debye): 1.3731
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1154.4086
Zero-point vibrational energy (Hartree): 0.206856
Internal energy at 0 K (Hartree): -388.296304
Internal energy at 298.15 K (Hartree): -388.287438
Enthalpy at 298.15 K (Hartree): -388.286494
Free energy at 298.15 K (Hartree): -388.329905
Heat capacity at 298.15 K (cal/mol K): 34.439
Atomization energy at 0 K (kcal/mol): -2167.2447760431
Atomization energy at 298.15 K (kcal/mol): -2182.1230144331
Atomization enthalpy at 298.15 K (kcal/mol): -2195.163906471
Atomization free energy at 298.15 K (kcal/mol): -2012.332884231