Molecule SMILES: C1CC(O1)C1CCOC1
Rotational constants A, B, C (GHz): 3.64759, 1.0604, 0.99483
Dipole moment mu (Debye): 2.0899
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1282.7592
Zero-point vibrational energy (Hartree): 0.184494
Internal energy at 0 K (Hartree): -424.208802
Internal energy at 298.15 K (Hartree): -424.200234
Enthalpy at 298.15 K (Hartree): -424.19929
Free energy at 298.15 K (Hartree): -424.24425
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1976.0032506761
Atomization energy at 298.15 K (kcal/mol): -1989.2907537511
Atomization enthalpy at 298.15 K (kcal/mol): -2001.145653779
Atomization free energy at 298.15 K (kcal/mol): -1835.3653060871