Molecule SMILES: O=CC1CC2CCOC12
Rotational constants A, B, C (GHz): 2.6493, 1.54916, 1.36285
Dipole moment mu (Debye): 2.6777
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1027.3052
Zero-point vibrational energy (Hartree): 0.160499
Internal energy at 0 K (Hartree): -423.032711
Internal energy at 298.15 K (Hartree): -423.024871
Enthalpy at 298.15 K (Hartree): -423.023927
Free energy at 298.15 K (Hartree): -423.065524
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1865.8471832711
Atomization energy at 298.15 K (kcal/mol): -1877.8144074101
Atomization enthalpy at 298.15 K (kcal/mol): -1888.483315428
Atomization free energy at 298.15 K (kcal/mol): -1736.9267142391