Molecule SMILES: O=C1NC2CCC2N1
Rotational constants A, B, C (GHz): 4.6519, 1.78459, 1.51659
Dipole moment mu (Debye): 3.9745
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 842.5234
Zero-point vibrational energy (Hartree): 0.133732
Internal energy at 0 K (Hartree): -379.962876
Internal energy at 298.15 K (Hartree): -379.956212
Enthalpy at 298.15 K (Hartree): -379.955268
Free energy at 298.15 K (Hartree): -379.993713
Heat capacity at 298.15 K (cal/mol K): 25.976
Atomization energy at 0 K (kcal/mol): -1565.340653279
Atomization energy at 298.15 K (kcal/mol): -1575.378914752
Atomization enthalpy at 298.15 K (kcal/mol): -1584.269462264
Atomization free energy at 298.15 K (kcal/mol): -1457.318116474