Molecule SMILES: C1CC11C2CC2C2OC12
Rotational constants A, B, C (GHz): 2.85514, 1.73405, 1.38238
Dipole moment mu (Debye): 1.8554
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 990.6064
Zero-point vibrational energy (Hartree): 0.160872
Internal energy at 0 K (Hartree): -385.850124
Internal energy at 298.15 K (Hartree): -385.843087
Enthalpy at 298.15 K (Hartree): -385.842143
Free energy at 298.15 K (Hartree): -385.881271
Heat capacity at 298.15 K (cal/mol K): 29.425
Atomization energy at 0 K (kcal/mol): -1887.9480502511
Atomization energy at 298.15 K (kcal/mol): -1900.4197916261
Atomization enthalpy at 298.15 K (kcal/mol): -1911.088699644
Atomization free energy at 298.15 K (kcal/mol): -1758.2381748971