Molecule SMILES: CC1=C2C(O)CN2C=N1
Rotational constants A, B, C (GHz): 2.71888, 1.5352, 1.03846
Dipole moment mu (Debye): 2.4482
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1133.5278
Zero-point vibrational energy (Hartree): 0.13722
Internal energy at 0 K (Hartree): -418.009548
Internal energy at 298.15 K (Hartree): -418.00135
Enthalpy at 298.15 K (Hartree): -418.000406
Free energy at 298.15 K (Hartree): -418.042795
Heat capacity at 298.15 K (cal/mol K): 30.109
Atomization energy at 0 K (kcal/mol): -1690.7797023791
Atomization energy at 298.15 K (kcal/mol): -1700.744545299
Atomization enthalpy at 298.15 K (kcal/mol): -1710.227461307
Atomization free energy at 298.15 K (kcal/mol): -1575.142343859