Molecule SMILES: O=CN1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.16025, 2.1092, 1.81764
Dipole moment mu (Debye): 5.1562
Isotropic polarizability alpha (Bohr^3): 61.98
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 737.1242
Zero-point vibrational energy (Hartree): 0.107382
Internal energy at 0 K (Hartree): -378.629322
Internal energy at 298.15 K (Hartree): -378.623123
Enthalpy at 298.15 K (Hartree): -378.622179
Free energy at 298.15 K (Hartree): -378.659549
Heat capacity at 298.15 K (cal/mol K): 24.174
Atomization energy at 0 K (kcal/mol): -1356.375136207
Atomization energy at 298.15 K (kcal/mol): -1364.9280838771
Atomization enthalpy at 298.15 K (kcal/mol): -1372.632639379
Atomization free energy at 298.15 K (kcal/mol): -1261.340780684