Molecule SMILES: O=C1NC2C3NC2C13
Rotational constants A, B, C (GHz): 5.47716, 1.92986, 1.70048
Dipole moment mu (Debye): 2.18
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 745.3909
Zero-point vibrational energy (Hartree): 0.110226
Internal energy at 0 K (Hartree): -378.678758
Internal energy at 298.15 K (Hartree): -378.673195
Enthalpy at 298.15 K (Hartree): -378.672251
Free energy at 298.15 K (Hartree): -378.708221
Heat capacity at 298.15 K (cal/mol K): 22.68
Atomization energy at 0 K (kcal/mol): -1387.396671131
Atomization energy at 298.15 K (kcal/mol): -1396.3487145251
Atomization enthalpy at 298.15 K (kcal/mol): -1404.053270027
Atomization free energy at 298.15 K (kcal/mol): -1291.882898732