Molecule SMILES: C1CN2C=NC3C(O1)C23
Rotational constants A, B, C (GHz): 3.00012, 2.09275, 1.68355
Dipole moment mu (Debye): 3.2333
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 844.0958
Zero-point vibrational energy (Hartree): 0.140318
Internal energy at 0 K (Hartree): -417.981902
Internal energy at 298.15 K (Hartree): -417.975717
Enthalpy at 298.15 K (Hartree): -417.974773
Free energy at 298.15 K (Hartree): -418.012219
Heat capacity at 298.15 K (cal/mol K): 25.61
Atomization energy at 0 K (kcal/mol): -1673.431588565
Atomization energy at 298.15 K (kcal/mol): -1684.659607102
Atomization enthalpy at 298.15 K (kcal/mol): -1694.14252311
Atomization free energy at 298.15 K (kcal/mol): -1555.955628675