Molecule SMILES: O=CCC12NC1C1NC21
Rotational constants A, B, C (GHz): 3.74244, 1.07831, 0.97117
Dipole moment mu (Debye): 3.2458
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1218.8647
Zero-point vibrational energy (Hartree): 0.134631
Internal energy at 0 K (Hartree): -417.896003
Internal energy at 298.15 K (Hartree): -417.888004
Enthalpy at 298.15 K (Hartree): -417.887059
Free energy at 298.15 K (Hartree): -417.929583
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -1619.529192974
Atomization energy at 298.15 K (kcal/mol): -1629.618910185
Atomization enthalpy at 298.15 K (kcal/mol): -1639.101198684
Atomization free energy at 298.15 K (kcal/mol): -1504.100794951