Molecule SMILES: CCOC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.24889, 0.82342, 0.72098
Dipole moment mu (Debye): 2.3854
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1639.8601
Zero-point vibrational energy (Hartree): 0.180519
Internal energy at 0 K (Hartree): -424.178335
Internal energy at 298.15 K (Hartree): -424.168599
Enthalpy at 298.15 K (Hartree): -424.167655
Free energy at 298.15 K (Hartree): -424.214162
Heat capacity at 298.15 K (cal/mol K): 35.021
Atomization energy at 0 K (kcal/mol): -1956.8849339731
Atomization energy at 298.15 K (kcal/mol): -1969.439506536
Atomization enthalpy at 298.15 K (kcal/mol): -1981.294406564
Atomization free energy at 298.15 K (kcal/mol): -1816.4848152951