Molecule SMILES: CCCC1CC2OCC12
Rotational constants A, B, C (GHz): 3.64478, 0.86104, 0.8089
Dipole moment mu (Debye): 1.827
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1551.0422
Zero-point vibrational energy (Hartree): 0.206093
Internal energy at 0 K (Hartree): -388.260612
Internal energy at 298.15 K (Hartree): -388.251389
Enthalpy at 298.15 K (Hartree): -388.250445
Free energy at 298.15 K (Hartree): -388.295631
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -2144.847724815
Atomization energy at 298.15 K (kcal/mol): -2159.5019424921
Atomization enthalpy at 298.15 K (kcal/mol): -2172.54283453
Atomization free energy at 298.15 K (kcal/mol): -1990.8256407651