Molecule SMILES: CC1CN2N=CC(O)=C12
Rotational constants A, B, C (GHz): 2.71052, 1.53723, 1.04127
Dipole moment mu (Debye): 4.2815
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1134.0829
Zero-point vibrational energy (Hartree): 0.137137
Internal energy at 0 K (Hartree): -417.984543
Internal energy at 298.15 K (Hartree): -417.976304
Enthalpy at 298.15 K (Hartree): -417.97536
Free energy at 298.15 K (Hartree): -418.017846
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1675.088839834
Atomization energy at 298.15 K (kcal/mol): -1685.0279548851
Atomization enthalpy at 298.15 K (kcal/mol): -1694.510870893
Atomization free energy at 298.15 K (kcal/mol): -1559.4866218181