Molecule SMILES: CC1CCOCC1(C)C
Rotational constants A, B, C (GHz): 2.04591, 1.59978, 1.16481
Dipole moment mu (Debye): 1.2889
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1220.3308
Zero-point vibrational energy (Hartree): 0.229506
Internal energy at 0 K (Hartree): -389.513154
Internal energy at 298.15 K (Hartree): -389.503488
Enthalpy at 298.15 K (Hartree): -389.502544
Free energy at 298.15 K (Hartree): -389.546565
Heat capacity at 298.15 K (cal/mol K): 38.472
Atomization energy at 0 K (kcal/mol): -2302.977482779
Atomization energy at 298.15 K (kcal/mol): -2319.1308194571
Atomization enthalpy at 298.15 K (kcal/mol): -2333.357703505
Atomization free energy at 298.15 K (kcal/mol): -2134.575402485