Molecule SMILES: O=C1NCCCC2NC12
Rotational constants A, B, C (GHz): 2.39482, 1.70247, 1.25055
Dipole moment mu (Debye): 3.3195
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1053.7106
Zero-point vibrational energy (Hartree): 0.16333
Internal energy at 0 K (Hartree): -419.220415
Internal energy at 298.15 K (Hartree): -419.212614
Enthalpy at 298.15 K (Hartree): -419.21167
Free energy at 298.15 K (Hartree): -419.25266
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1822.758022768
Atomization energy at 298.15 K (kcal/mol): -1834.749092249
Atomization enthalpy at 298.15 K (kcal/mol): -1845.418000267
Atomization free energy at 298.15 K (kcal/mol): -1693.120938458