Molecule SMILES: C1OC2=NC3CC(C3)C12
Rotational constants A, B, C (GHz): 3.43378, 1.70393, 1.43843
Dipole moment mu (Debye): 3.726
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 936.7837
Zero-point vibrational energy (Hartree): 0.151408
Internal energy at 0 K (Hartree): -401.913026
Internal energy at 298.15 K (Hartree): -401.906678
Enthalpy at 298.15 K (Hartree): -401.905734
Free energy at 298.15 K (Hartree): -401.943428
Heat capacity at 298.15 K (cal/mol K): 26.794
Atomization energy at 0 K (kcal/mol): -1778.815450025
Atomization energy at 298.15 K (kcal/mol): -1790.830364848
Atomization enthalpy at 298.15 K (kcal/mol): -1800.906276861
Atomization free energy at 298.15 K (kcal/mol): -1655.015454433