Molecule SMILES: C1C2CC3OCCCC123
Rotational constants A, B, C (GHz): 2.87283, 1.69001, 1.23973
Dipole moment mu (Debye): 1.3359
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1063.428
Zero-point vibrational energy (Hartree): 0.185388
Internal energy at 0 K (Hartree): -387.073656
Internal energy at 298.15 K (Hartree): -387.066321
Enthalpy at 298.15 K (Hartree): -387.065377
Free energy at 298.15 K (Hartree): -387.105082
Heat capacity at 298.15 K (cal/mol K): 30.492
Atomization energy at 0 K (kcal/mol): -2027.8737721251
Atomization energy at 298.15 K (kcal/mol): -2041.9356213061
Atomization enthalpy at 298.15 K (kcal/mol): -2053.790521334
Atomization free energy at 298.15 K (kcal/mol): -1884.96801001