Molecule SMILES: C1CC11C2OC2C11CO1
Rotational constants A, B, C (GHz): 2.17333, 2.05062, 1.31975
Dipole moment mu (Debye): 0.7319
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 989.2664
Zero-point vibrational energy (Hartree): 0.134756
Internal energy at 0 K (Hartree): -421.735914
Internal energy at 298.15 K (Hartree): -421.728428
Enthalpy at 298.15 K (Hartree): -421.727484
Free energy at 298.15 K (Hartree): -421.767754
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1679.9470145121
Atomization energy at 298.15 K (kcal/mol): -1690.359271349
Atomization enthalpy at 298.15 K (kcal/mol): -1699.842187357
Atomization free energy at 298.15 K (kcal/mol): -1563.7869409951