Molecule SMILES: CN1C(=O)CN=C1N
Rotational constants A, B, C (GHz): 3.28536, 2.19939, 1.34163
Dipole moment mu (Debye): 3.9366
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 871.7356
Zero-point vibrational energy (Hartree): 0.120317
Internal energy at 0 K (Hartree): -396.041088
Internal energy at 298.15 K (Hartree): -396.03345
Enthalpy at 298.15 K (Hartree): -396.032506
Free energy at 298.15 K (Hartree): -396.072834
Heat capacity at 298.15 K (cal/mol K): 27.944
Atomization energy at 0 K (kcal/mol): -1465.815215843
Atomization energy at 298.15 K (kcal/mol): -1474.353103297
Atomization enthalpy at 298.15 K (kcal/mol): -1482.650654804
Atomization free energy at 298.15 K (kcal/mol): -1364.740458686