Molecule SMILES: O=C1NC=NC2CCC12
Rotational constants A, B, C (GHz): 2.33703, 2.0628, 1.23589
Dipole moment mu (Debye): 1.0306
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 992.1147
Zero-point vibrational energy (Hartree): 0.139403
Internal energy at 0 K (Hartree): -418.048297
Internal energy at 298.15 K (Hartree): -418.041099
Enthalpy at 298.15 K (Hartree): -418.040155
Free energy at 298.15 K (Hartree): -418.080394
Heat capacity at 298.15 K (cal/mol K): 27.862
Atomization energy at 0 K (kcal/mol): -1715.09504862
Atomization energy at 298.15 K (kcal/mol): -1725.68740054
Atomization enthalpy at 298.15 K (kcal/mol): -1735.170316548
Atomization free energy at 298.15 K (kcal/mol): -1598.73605475