Molecule SMILES: O=C1NC2C3NC=C1C23
Rotational constants A, B, C (GHz): 3.49753, 1.81275, 1.46846
Dipole moment mu (Debye): 4.9828
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 868.2655
Zero-point vibrational energy (Hartree): 0.115492
Internal energy at 0 K (Hartree): -416.770337
Internal energy at 298.15 K (Hartree): -416.76386
Enthalpy at 298.15 K (Hartree): -416.762916
Free energy at 298.15 K (Hartree): -416.800933
Heat capacity at 298.15 K (cal/mol K): 26.336
Atomization energy at 0 K (kcal/mol): -1541.015266894
Atomization energy at 298.15 K (kcal/mol): -1550.282947315
Atomization enthalpy at 298.15 K (kcal/mol): -1558.579871313
Atomization free energy at 298.15 K (kcal/mol): -1437.085343787