Molecule SMILES: C1CC1C1CCC2OC12
Rotational constants A, B, C (GHz): 3.69691, 1.12168, 0.96305
Dipole moment mu (Debye): 1.6976
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 1283.4483
Zero-point vibrational energy (Hartree): 0.18419
Internal energy at 0 K (Hartree): -387.074517
Internal energy at 298.15 K (Hartree): -387.066487
Enthalpy at 298.15 K (Hartree): -387.065543
Free energy at 298.15 K (Hartree): -387.107503
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -2028.4140573741
Atomization energy at 298.15 K (kcal/mol): -2042.0397878001
Atomization enthalpy at 298.15 K (kcal/mol): -2053.894687828
Atomization free energy at 298.15 K (kcal/mol): -1886.4872092991