Molecule SMILES: O=C1C2NC3CC2NC13
Rotational constants A, B, C (GHz): 3.17195, 1.92949, 1.6713
Dipole moment mu (Debye): 3.3318
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 848.4396
Zero-point vibrational energy (Hartree): 0.141248
Internal energy at 0 K (Hartree): -417.990829
Internal energy at 298.15 K (Hartree): -417.984963
Enthalpy at 298.15 K (Hartree): -417.984019
Free energy at 298.15 K (Hartree): -418.020813
Heat capacity at 298.15 K (cal/mol K): 25.433
Atomization energy at 0 K (kcal/mol): -1679.0333614081
Atomization energy at 298.15 K (kcal/mol): -1690.461555316
Atomization enthalpy at 298.15 K (kcal/mol): -1699.944471324
Atomization free energy at 298.15 K (kcal/mol): -1561.348441021