Molecule SMILES: O=C1NC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.94383, 1.7529, 1.53343
Dipole moment mu (Debye): 2.6285
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 845.7304
Zero-point vibrational energy (Hartree): 0.116464
Internal energy at 0 K (Hartree): -416.782142
Internal energy at 298.15 K (Hartree): -416.776381
Enthalpy at 298.15 K (Hartree): -416.775437
Free energy at 298.15 K (Hartree): -416.812141
Heat capacity at 298.15 K (cal/mol K): 24.141
Atomization energy at 0 K (kcal/mol): -1548.4230106391
Atomization energy at 298.15 K (kcal/mol): -1558.139987504
Atomization enthalpy at 298.15 K (kcal/mol): -1566.436911502
Atomization free energy at 298.15 K (kcal/mol): -1444.118464659