Molecule SMILES: CC12COC(=N)C1(C)N2
Rotational constants A, B, C (GHz): 2.50712, 1.72251, 1.22
Dipole moment mu (Debye): 3.7886
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1069.7736
Zero-point vibrational energy (Hartree): 0.159545
Internal energy at 0 K (Hartree): -419.21353
Internal energy at 298.15 K (Hartree): -419.204853
Enthalpy at 298.15 K (Hartree): -419.203909
Free energy at 298.15 K (Hartree): -419.246368
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -1818.437623303
Atomization energy at 298.15 K (kcal/mol): -1829.8789949
Atomization enthalpy at 298.15 K (kcal/mol): -1840.547902918
Atomization free energy at 298.15 K (kcal/mol): -1689.17265183