Molecule SMILES: CCOC1(CC1)C1CO1
Rotational constants A, B, C (GHz): 3.14539, 1.00731, 0.85339
Dipole moment mu (Debye): 1.642
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1432.6012
Zero-point vibrational energy (Hartree): 0.180126
Internal energy at 0 K (Hartree): -424.175872
Internal energy at 298.15 K (Hartree): -424.166152
Enthalpy at 298.15 K (Hartree): -424.165208
Free energy at 298.15 K (Hartree): -424.211422
Heat capacity at 298.15 K (cal/mol K): 35.512
Atomization energy at 0 K (kcal/mol): -1955.3393793061
Atomization energy at 298.15 K (kcal/mol): -1967.903992013
Atomization enthalpy at 298.15 K (kcal/mol): -1979.758892041
Atomization free energy at 298.15 K (kcal/mol): -1814.7654406351