Molecule SMILES: C1NC11C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.15338, 2.11536, 1.32907
Dipole moment mu (Debye): 1.5065
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 980.4574
Zero-point vibrational energy (Hartree): 0.136364
Internal energy at 0 K (Hartree): -417.894667
Internal energy at 298.15 K (Hartree): -417.887262
Enthalpy at 298.15 K (Hartree): -417.886318
Free energy at 298.15 K (Hartree): -417.926402
Heat capacity at 298.15 K (cal/mol K): 29.248
Atomization energy at 0 K (kcal/mol): -1618.69084095
Atomization energy at 298.15 K (kcal/mol): -1629.1532985071
Atomization enthalpy at 298.15 K (kcal/mol): -1638.636214515
Atomization free energy at 298.15 K (kcal/mol): -1502.104688822