Molecule SMILES: O=C1NCC2N3CC12C3
Rotational constants A, B, C (GHz): 2.99988, 1.73701, 1.33316
Dipole moment mu (Debye): 2.4793
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 958.6956
Zero-point vibrational energy (Hartree): 0.13942
Internal energy at 0 K (Hartree): -417.931307
Internal energy at 298.15 K (Hartree): -417.924637
Enthalpy at 298.15 K (Hartree): -417.923693
Free energy at 298.15 K (Hartree): -417.962216
Heat capacity at 298.15 K (cal/mol K): 27.261
Atomization energy at 0 K (kcal/mol): -1641.68277071
Atomization energy at 298.15 K (kcal/mol): -1652.6064473821
Atomization enthalpy at 298.15 K (kcal/mol): -1662.08936339
Atomization free energy at 298.15 K (kcal/mol): -1524.5782961481