Molecule SMILES: CC1COC2CC1C2O
Rotational constants A, B, C (GHz): 2.39477, 1.57837, 1.24725
Dipole moment mu (Debye): 0.7432
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1104.2725
Zero-point vibrational energy (Hartree): 0.183903
Internal energy at 0 K (Hartree): -424.208181
Internal energy at 298.15 K (Hartree): -424.199924
Enthalpy at 298.15 K (Hartree): -424.19898
Free energy at 298.15 K (Hartree): -424.240394
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1975.6135675871
Atomization energy at 298.15 K (kcal/mol): -1989.096225961
Atomization enthalpy at 298.15 K (kcal/mol): -2000.951125989
Atomization free energy at 298.15 K (kcal/mol): -1832.945631383