Molecule SMILES: C(OC1CCC1)C1CO1
Rotational constants A, B, C (GHz): 6.08207, 0.65881, 0.62208
Dipole moment mu (Debye): 2.4381
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1820.0152
Zero-point vibrational energy (Hartree): 0.181649
Internal energy at 0 K (Hartree): -424.17949
Internal energy at 298.15 K (Hartree): -424.170307
Enthalpy at 298.15 K (Hartree): -424.169362
Free energy at 298.15 K (Hartree): -424.214982
Heat capacity at 298.15 K (cal/mol K): 33.27
Atomization energy at 0 K (kcal/mol): -1957.6097068681
Atomization energy at 298.15 K (kcal/mol): -1970.5112919081
Atomization enthalpy at 298.15 K (kcal/mol): -1982.365564427
Atomization free energy at 298.15 K (kcal/mol): -1816.999372675