Molecule SMILES: CCOC1CC1C
Rotational constants A, B, C (GHz): 5.37569, 1.46769, 1.28926
Dipole moment mu (Debye): 0.9115
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1007.1546
Zero-point vibrational energy (Hartree): 0.170037
Internal energy at 0 K (Hartree): -310.902708
Internal energy at 298.15 K (Hartree): -310.894273
Enthalpy at 298.15 K (Hartree): -310.893329
Free energy at 298.15 K (Hartree): -310.935642
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1728.298465489
Atomization energy at 298.15 K (kcal/mol): -1739.891694264
Atomization enthalpy at 298.15 K (kcal/mol): -1750.5618573
Atomization free energy at 298.15 K (kcal/mol): -1604.593223756