Molecule SMILES: O=C1NC2CC2C2NC12
Rotational constants A, B, C (GHz): 2.80932, 1.78506, 1.26714
Dipole moment mu (Debye): 3.8898
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 983.0532
Zero-point vibrational energy (Hartree): 0.139519
Internal energy at 0 K (Hartree): -418.006476
Internal energy at 298.15 K (Hartree): -417.999509
Enthalpy at 298.15 K (Hartree): -417.998565
Free energy at 298.15 K (Hartree): -418.037806
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1688.8519947311
Atomization energy at 298.15 K (kcal/mol): -1699.58930123
Atomization enthalpy at 298.15 K (kcal/mol): -1709.072217238
Atomization free energy at 298.15 K (kcal/mol): -1572.011701458