Molecule SMILES: CC1(C)OC11CNC1=N
Rotational constants A, B, C (GHz): 2.64149, 1.46543, 1.10698
Dipole moment mu (Debye): 3.7676
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1150.9856
Zero-point vibrational energy (Hartree): 0.157507
Internal energy at 0 K (Hartree): -419.188876
Internal energy at 298.15 K (Hartree): -419.179627
Enthalpy at 298.15 K (Hartree): -419.178683
Free energy at 298.15 K (Hartree): -419.222353
Heat capacity at 298.15 K (cal/mol K): 34.829
Atomization energy at 0 K (kcal/mol): -1802.9670164171
Atomization energy at 298.15 K (kcal/mol): -1814.049452866
Atomization enthalpy at 298.15 K (kcal/mol): -1824.718360884
Atomization free energy at 298.15 K (kcal/mol): -1674.103023195