Molecule SMILES: C1CC1C1OC11COC1
Rotational constants A, B, C (GHz): 4.20356, 1.04728, 0.94944
Dipole moment mu (Debye): 1.9547
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1275.0422
Zero-point vibrational energy (Hartree): 0.158659
Internal energy at 0 K (Hartree): -422.964819
Internal energy at 298.15 K (Hartree): -422.956505
Enthalpy at 298.15 K (Hartree): -422.95556
Free energy at 298.15 K (Hartree): -422.998279
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1823.244342243
Atomization energy at 298.15 K (kcal/mol): -1834.914127116
Atomization enthalpy at 298.15 K (kcal/mol): -1845.582407625
Atomization free energy at 298.15 K (kcal/mol): -1694.7298715341