Molecule SMILES: O=C1NCC2CC2N1
Rotational constants A, B, C (GHz): 3.93564, 1.99122, 1.53383
Dipole moment mu (Debye): 3.9272
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 828.8769
Zero-point vibrational energy (Hartree): 0.134369
Internal energy at 0 K (Hartree): -379.957507
Internal energy at 298.15 K (Hartree): -379.950879
Enthalpy at 298.15 K (Hartree): -379.949934
Free energy at 298.15 K (Hartree): -379.988178
Heat capacity at 298.15 K (cal/mol K): 26.092
Atomization energy at 0 K (kcal/mol): -1561.971557458
Atomization energy at 298.15 K (kcal/mol): -1572.032409255
Atomization enthalpy at 298.15 K (kcal/mol): -1580.922329258
Atomization free energy at 298.15 K (kcal/mol): -1453.844854159