Molecule SMILES: COC1OC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.70174, 1.55775, 1.21338
Dipole moment mu (Debye): 0.7048
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1079.4947
Zero-point vibrational energy (Hartree): 0.159245
Internal energy at 0 K (Hartree): -460.13529
Internal energy at 298.15 K (Hartree): -460.127073
Enthalpy at 298.15 K (Hartree): -460.126129
Free energy at 298.15 K (Hartree): -460.167907
Heat capacity at 298.15 K (cal/mol K): 32.011
Atomization energy at 0 K (kcal/mol): -1793.5405762191
Atomization energy at 298.15 K (kcal/mol): -1805.270601956
Atomization enthalpy at 298.15 K (kcal/mol): -1815.939509974
Atomization free energy at 298.15 K (kcal/mol): -1664.2410917511