Molecule SMILES: CC1CNC(C=O)=N1
Rotational constants A, B, C (GHz): 5.39425, 1.31732, 1.11897
Dipole moment mu (Debye): 2.5738
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1048.4404
Zero-point vibrational energy (Hartree): 0.131245
Internal energy at 0 K (Hartree): -379.949024
Internal energy at 298.15 K (Hartree): -379.941343
Enthalpy at 298.15 K (Hartree): -379.940399
Free energy at 298.15 K (Hartree): -379.981204
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1556.6483986111
Atomization energy at 298.15 K (kcal/mol): -1566.0484834311
Atomization enthalpy at 298.15 K (kcal/mol): -1574.939030943
Atomization free energy at 298.15 K (kcal/mol): -1449.468606393