Molecule SMILES: O=C1C2NC3C2NC13
Rotational constants A, B, C (GHz): 3.57207, 2.68491, 2.06773
Dipole moment mu (Debye): 3.1577
Isotropic polarizability alpha (Bohr^3): 60.26
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 674.5906
Zero-point vibrational energy (Hartree): 0.110434
Internal energy at 0 K (Hartree): -378.65613
Internal energy at 298.15 K (Hartree): -378.650724
Enthalpy at 298.15 K (Hartree): -378.64978
Free energy at 298.15 K (Hartree): -378.685481
Heat capacity at 298.15 K (cal/mol K): 22.151
Atomization energy at 0 K (kcal/mol): -1373.197397479
Atomization energy at 298.15 K (kcal/mol): -1382.2479597861
Atomization enthalpy at 298.15 K (kcal/mol): -1389.952515288
Atomization free energy at 298.15 K (kcal/mol): -1277.613344072