Molecule SMILES: O=C1NC2=CCN3C1C23
Rotational constants A, B, C (GHz): 3.42135, 1.71994, 1.48602
Dipole moment mu (Debye): 2.7423
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 884.2573
Zero-point vibrational energy (Hartree): 0.114825
Internal energy at 0 K (Hartree): -416.748654
Internal energy at 298.15 K (Hartree): -416.742347
Enthalpy at 298.15 K (Hartree): -416.741403
Free energy at 298.15 K (Hartree): -416.779199
Heat capacity at 298.15 K (cal/mol K): 25.752
Atomization energy at 0 K (kcal/mol): -1527.408989247
Atomization energy at 298.15 K (kcal/mol): -1536.783346198
Atomization enthalpy at 298.15 K (kcal/mol): -1545.080270196
Atomization free energy at 298.15 K (kcal/mol): -1423.447063181