Molecule SMILES: CC1OC(C)C1N1CC1
Rotational constants A, B, C (GHz): 2.20663, 1.51246, 1.03767
Dipole moment mu (Debye): 2.4675
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1239.2671
Zero-point vibrational energy (Hartree): 0.192928
Internal energy at 0 K (Hartree): -404.305366
Internal energy at 298.15 K (Hartree): -404.295815
Enthalpy at 298.15 K (Hartree): -404.294871
Free energy at 298.15 K (Hartree): -404.340166
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -2024.3270912571
Atomization energy at 298.15 K (kcal/mol): -2037.886305729
Atomization enthalpy at 298.15 K (kcal/mol): -2050.334201762
Atomization free energy at 298.15 K (kcal/mol): -1876.544956703