Molecule SMILES: C1CC2C3OCCC23C1
Rotational constants A, B, C (GHz): 3.54434, 1.39847, 1.20449
Dipole moment mu (Debye): 1.5999
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1103.5518
Zero-point vibrational energy (Hartree): 0.18627
Internal energy at 0 K (Hartree): -387.098043
Internal energy at 298.15 K (Hartree): -387.090745
Enthalpy at 298.15 K (Hartree): -387.0898
Free energy at 298.15 K (Hartree): -387.129411
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -2043.1768341081
Atomization energy at 298.15 K (kcal/mol): -2057.2619011221
Atomization enthalpy at 298.15 K (kcal/mol): -2069.116173641
Atomization free energy at 298.15 K (kcal/mol): -1900.234676471