Molecule SMILES: C1C2CC3C4OCC12C34
Rotational constants A, B, C (GHz): 2.64806, 2.19817, 1.62665
Dipole moment mu (Debye): 1.4454
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 889.7344
Zero-point vibrational energy (Hartree): 0.162954
Internal energy at 0 K (Hartree): -385.85399
Internal energy at 298.15 K (Hartree): -385.847619
Enthalpy at 298.15 K (Hartree): -385.846674
Free energy at 298.15 K (Hartree): -385.884303
Heat capacity at 298.15 K (cal/mol K): 27.445
Atomization energy at 0 K (kcal/mol): -1890.3740000451
Atomization energy at 298.15 K (kcal/mol): -1903.2636624141
Atomization enthalpy at 298.15 K (kcal/mol): -1913.931942923
Atomization free energy at 298.15 K (kcal/mol): -1760.140782185