Molecule SMILES: O=CC12CN1CC1NC21
Rotational constants A, B, C (GHz): 3.51226, 1.39517, 1.23562
Dipole moment mu (Debye): 4.4895
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1029.8074
Zero-point vibrational energy (Hartree): 0.136967
Internal energy at 0 K (Hartree): -417.960398
Internal energy at 298.15 K (Hartree): -417.953048
Enthalpy at 298.15 K (Hartree): -417.952104
Free energy at 298.15 K (Hartree): -417.992274
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1659.937635029
Atomization energy at 298.15 K (kcal/mol): -1670.4346055811
Atomization enthalpy at 298.15 K (kcal/mol): -1679.917521589
Atomization free energy at 298.15 K (kcal/mol): -1543.43996167