Molecule SMILES: O=C1NC2C=CC3C2N13
Rotational constants A, B, C (GHz): 3.00503, 1.93765, 1.73612
Dipole moment mu (Debye): 4.6999
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 826.8573
Zero-point vibrational energy (Hartree): 0.11638
Internal energy at 0 K (Hartree): -416.819632
Internal energy at 298.15 K (Hartree): -416.813628
Enthalpy at 298.15 K (Hartree): -416.812684
Free energy at 298.15 K (Hartree): -416.849858
Heat capacity at 298.15 K (cal/mol K): 24.875
Atomization energy at 0 K (kcal/mol): -1571.9483230491
Atomization energy at 298.15 K (kcal/mol): -1581.512815227
Atomization enthalpy at 298.15 K (kcal/mol): -1589.809739225
Atomization free energy at 298.15 K (kcal/mol): -1467.786221612