Molecule SMILES: O=C1NC2CC3NC3C12
Rotational constants A, B, C (GHz): 3.06329, 1.70121, 1.35738
Dipole moment mu (Debye): 4.4566
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 954.8482
Zero-point vibrational energy (Hartree): 0.139002
Internal energy at 0 K (Hartree): -418.011473
Internal energy at 298.15 K (Hartree): -418.004483
Enthalpy at 298.15 K (Hartree): -418.003539
Free energy at 298.15 K (Hartree): -418.042898
Heat capacity at 298.15 K (cal/mol K): 27.864
Atomization energy at 0 K (kcal/mol): -1691.9876572041
Atomization energy at 298.15 K (kcal/mol): -1702.7105309961
Atomization enthalpy at 298.15 K (kcal/mol): -1712.193447004
Atomization free energy at 298.15 K (kcal/mol): -1575.206977286