Molecule SMILES: C1C2C3CC4C1C2OC34
Rotational constants A, B, C (GHz): 2.55042, 2.54208, 1.97095
Dipole moment mu (Debye): 1.2329
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 812.6477
Zero-point vibrational energy (Hartree): 0.164906
Internal energy at 0 K (Hartree): -385.872637
Internal energy at 298.15 K (Hartree): -385.867258
Enthalpy at 298.15 K (Hartree): -385.866314
Free energy at 298.15 K (Hartree): -385.901962
Heat capacity at 298.15 K (cal/mol K): 25.003
Atomization energy at 0 K (kcal/mol): -1902.0751603681
Atomization energy at 298.15 K (kcal/mol): -1915.5873116651
Atomization enthalpy at 298.15 K (kcal/mol): -1926.256219683
Atomization free energy at 298.15 K (kcal/mol): -1771.2219636161