Molecule SMILES: CC1C2NCC(=N)OC12
Rotational constants A, B, C (GHz): 2.90281, 1.43082, 1.22513
Dipole moment mu (Debye): 3.3437
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1091.9785
Zero-point vibrational energy (Hartree): 0.161105
Internal energy at 0 K (Hartree): -419.194222
Internal energy at 298.15 K (Hartree): -419.18605
Enthalpy at 298.15 K (Hartree): -419.185106
Free energy at 298.15 K (Hartree): -419.227046
Heat capacity at 298.15 K (cal/mol K): 31.528
Atomization energy at 0 K (kcal/mol): -1806.3216795311
Atomization energy at 298.15 K (kcal/mol): -1818.0799431731
Atomization enthalpy at 298.15 K (kcal/mol): -1828.748851191
Atomization free energy at 298.15 K (kcal/mol): -1677.047922932