Molecule SMILES: OC12COC1C1CC1C2
Rotational constants A, B, C (GHz): 2.70628, 1.76344, 1.38502
Dipole moment mu (Debye): 2.5851
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 982.6443
Zero-point vibrational energy (Hartree): 0.16057
Internal energy at 0 K (Hartree): -423.000116
Internal energy at 298.15 K (Hartree): -422.99262
Enthalpy at 298.15 K (Hartree): -422.991676
Free energy at 298.15 K (Hartree): -423.031931
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -1845.393527416
Atomization energy at 298.15 K (kcal/mol): -1857.576614651
Atomization enthalpy at 298.15 K (kcal/mol): -1868.245522669
Atomization free energy at 298.15 K (kcal/mol): -1715.846804402