Molecule SMILES: O=C1NCC2NC12
Rotational constants A, B, C (GHz): 4.94827, 2.93994, 2.08736
Dipole moment mu (Debye): 4.2291
Isotropic polarizability alpha (Bohr^3): 53.74
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 610.3919
Zero-point vibrational energy (Hartree): 0.104783
Internal energy at 0 K (Hartree): -340.646229
Internal energy at 298.15 K (Hartree): -340.64062
Enthalpy at 298.15 K (Hartree): -340.639676
Free energy at 298.15 K (Hartree): -340.675542
Heat capacity at 298.15 K (cal/mol K): 21.349
Atomization energy at 0 K (kcal/mol): -1270.832481818
Atomization energy at 298.15 K (kcal/mol): -1278.866479545
Atomization enthalpy at 298.15 K (kcal/mol): -1285.978666551
Atomization free energy at 298.15 K (kcal/mol): -1184.351701474