Molecule SMILES: O=CC1=NC2C3CN1C23
Rotational constants A, B, C (GHz): 4.0505, 1.48795, 1.26524
Dipole moment mu (Debye): 3.7674
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 963.514
Zero-point vibrational energy (Hartree): 0.113972
Internal energy at 0 K (Hartree): -416.757297
Internal energy at 298.15 K (Hartree): -416.750704
Enthalpy at 298.15 K (Hartree): -416.749759
Free energy at 298.15 K (Hartree): -416.788524
Heat capacity at 298.15 K (cal/mol K): 25.645
Atomization energy at 0 K (kcal/mol): -1532.832549534
Atomization energy at 298.15 K (kcal/mol): -1542.0274389111
Atomization enthalpy at 298.15 K (kcal/mol): -1550.3237354
Atomization free energy at 298.15 K (kcal/mol): -1429.298584606