Molecule SMILES: O=C1CC23NCC2NC13
Rotational constants A, B, C (GHz): 3.79119, 1.42941, 1.18765
Dipole moment mu (Debye): 3.6023
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1028.0029
Zero-point vibrational energy (Hartree): 0.137001
Internal energy at 0 K (Hartree): -417.944081
Internal energy at 298.15 K (Hartree): -417.936832
Enthalpy at 298.15 K (Hartree): -417.935888
Free energy at 298.15 K (Hartree): -417.975755
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1649.698570676
Atomization energy at 298.15 K (kcal/mol): -1660.258919637
Atomization enthalpy at 298.15 K (kcal/mol): -1669.741835645
Atomization free energy at 298.15 K (kcal/mol): -1533.074140499