Molecule SMILES: CCC1CNC(OC)=N1
Rotational constants A, B, C (GHz): 2.69633, 1.11137, 0.82415
Dipole moment mu (Debye): 1.4412
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1443.7749
Zero-point vibrational energy (Hartree): 0.183484
Internal energy at 0 K (Hartree): -420.431524
Internal energy at 298.15 K (Hartree): -420.421923
Enthalpy at 298.15 K (Hartree): -420.420979
Free energy at 298.15 K (Hartree): -420.466346
Heat capacity at 298.15 K (cal/mol K): 34.784
Atomization energy at 0 K (kcal/mol): -1954.8882003351
Atomization energy at 298.15 K (kcal/mol): -1967.5268591041
Atomization enthalpy at 298.15 K (kcal/mol): -1979.381759132
Atomization free energy at 298.15 K (kcal/mol): -1813.497244946