Molecule SMILES: CC1C2OC3CN(C3)C12
Rotational constants A, B, C (GHz): 2.95469, 1.62462, 1.59131
Dipole moment mu (Debye): 0.1782
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 970.3715
Zero-point vibrational energy (Hartree): 0.173605
Internal energy at 0 K (Hartree): -403.076386
Internal energy at 298.15 K (Hartree): -403.069205
Enthalpy at 298.15 K (Hartree): -403.06826
Free energy at 298.15 K (Hartree): -403.107561
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1880.9827003511
Atomization energy at 298.15 K (kcal/mol): -1894.252005665
Atomization enthalpy at 298.15 K (kcal/mol): -1905.513282179
Atomization free energy at 298.15 K (kcal/mol): -1744.296807444