Molecule SMILES: C(C1CO1)C1OC2CC12
Rotational constants A, B, C (GHz): 5.09677, 0.84084, 0.81429
Dipole moment mu (Debye): 2.6646
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1441.4371
Zero-point vibrational energy (Hartree): 0.158778
Internal energy at 0 K (Hartree): -422.952819
Internal energy at 298.15 K (Hartree): -422.944656
Enthalpy at 298.15 K (Hartree): -422.943712
Free energy at 298.15 K (Hartree): -422.986581
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1815.714234243
Atomization energy at 298.15 K (kcal/mol): -1827.478772975
Atomization enthalpy at 298.15 K (kcal/mol): -1838.147680993
Atomization free energy at 298.15 K (kcal/mol): -1687.389271252