Molecule SMILES: CC1COC11CN(C)C1
Rotational constants A, B, C (GHz): 3.17977, 1.13297, 0.98224
Dipole moment mu (Debye): 2.4302
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1320.2506
Zero-point vibrational energy (Hartree): 0.193003
Internal energy at 0 K (Hartree): -404.306919
Internal energy at 298.15 K (Hartree): -404.297542
Enthalpy at 298.15 K (Hartree): -404.296598
Free energy at 298.15 K (Hartree): -404.341425
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -2025.3016127341
Atomization energy at 298.15 K (kcal/mol): -2038.9700137721
Atomization enthalpy at 298.15 K (kcal/mol): -2051.417909805
Atomization free energy at 298.15 K (kcal/mol): -1877.3349905341