Molecule SMILES: O=C1CNC2C3NC2C13
Rotational constants A, B, C (GHz): 3.07778, 1.70227, 1.26741
Dipole moment mu (Debye): 2.0906
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 976.7755
Zero-point vibrational energy (Hartree): 0.139191
Internal energy at 0 K (Hartree): -417.948555
Internal energy at 298.15 K (Hartree): -417.941812
Enthalpy at 298.15 K (Hartree): -417.940868
Free energy at 298.15 K (Hartree): -417.979856
Heat capacity at 298.15 K (cal/mol K): 27.16
Atomization energy at 0 K (kcal/mol): -1652.506045942
Atomization energy at 298.15 K (kcal/mol): -1663.383914457
Atomization enthalpy at 298.15 K (kcal/mol): -1672.866830465
Atomization free energy at 298.15 K (kcal/mol): -1535.647554908