Molecule SMILES: C1OC2CC1C1OC1C2
Rotational constants A, B, C (GHz): 2.81259, 1.87385, 1.56951
Dipole moment mu (Debye): 0.6556
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 916.239
Zero-point vibrational energy (Hartree): 0.163091
Internal energy at 0 K (Hartree): -423.028672
Internal energy at 298.15 K (Hartree): -423.022079
Enthalpy at 298.15 K (Hartree): -423.021134
Free energy at 298.15 K (Hartree): -423.059362
Heat capacity at 298.15 K (cal/mol K): 27.566
Atomization energy at 0 K (kcal/mol): -1863.31267442
Atomization energy at 298.15 K (kcal/mol): -1876.0624022821
Atomization enthalpy at 298.15 K (kcal/mol): -1886.730682791
Atomization free energy at 298.15 K (kcal/mol): -1733.0600037811