Molecule SMILES: C1CC1C1CCOCO1
Rotational constants A, B, C (GHz): 3.86912, 1.0353, 0.87435
Dipole moment mu (Debye): 1.8034
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 1359.5482
Zero-point vibrational energy (Hartree): 0.184336
Internal energy at 0 K (Hartree): -424.216636
Internal energy at 298.15 K (Hartree): -424.208408
Enthalpy at 298.15 K (Hartree): -424.207464
Free energy at 298.15 K (Hartree): -424.249818
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1980.9191561821
Atomization energy at 298.15 K (kcal/mol): -1994.4200123171
Atomization enthalpy at 298.15 K (kcal/mol): -2006.2749123451
Atomization free energy at 298.15 K (kcal/mol): -1838.8592761991