Molecule SMILES: CC1(COC1)C1CO1
Rotational constants A, B, C (GHz): 3.3044, 1.7446, 1.46968
Dipole moment mu (Debye): 2.9867
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 921.8037
Zero-point vibrational energy (Hartree): 0.153007
Internal energy at 0 K (Hartree): -384.892893
Internal energy at 298.15 K (Hartree): -384.884939
Enthalpy at 298.15 K (Hartree): -384.883995
Free energy at 298.15 K (Hartree): -384.925409
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1681.9581808571
Atomization energy at 298.15 K (kcal/mol): -1692.964688717
Atomization enthalpy at 298.15 K (kcal/mol): -1703.041228239
Atomization free energy at 298.15 K (kcal/mol): -1561.978460057