Molecule SMILES: O=C1C2NC2CC2NC12
Rotational constants A, B, C (GHz): 2.30917, 2.00241, 1.35103
Dipole moment mu (Debye): 3.3323
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 967.8566
Zero-point vibrational energy (Hartree): 0.138948
Internal energy at 0 K (Hartree): -417.978768
Internal energy at 298.15 K (Hartree): -417.971743
Enthalpy at 298.15 K (Hartree): -417.970799
Free energy at 298.15 K (Hartree): -418.010119
Heat capacity at 298.15 K (cal/mol K): 28.079
Atomization energy at 0 K (kcal/mol): -1671.464975359
Atomization energy at 298.15 K (kcal/mol): -1682.1658863361
Atomization enthalpy at 298.15 K (kcal/mol): -1691.648802344
Atomization free energy at 298.15 K (kcal/mol): -1554.637859775