Molecule SMILES: C1CC2C1C1CCOC21
Rotational constants A, B, C (GHz): 2.72435, 1.70389, 1.58564
Dipole moment mu (Debye): 1.4613
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 977.4684
Zero-point vibrational energy (Hartree): 0.186091
Internal energy at 0 K (Hartree): -387.066427
Internal energy at 298.15 K (Hartree): -387.059295
Enthalpy at 298.15 K (Hartree): -387.058351
Free energy at 298.15 K (Hartree): -387.097857
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -2023.337509564
Atomization energy at 298.15 K (kcal/mol): -2037.5267430721
Atomization enthalpy at 298.15 K (kcal/mol): -2049.3816431
Atomization free energy at 298.15 K (kcal/mol): -1880.4342574851