Molecule SMILES: CC1NC(=O)CC2NC12
Rotational constants A, B, C (GHz): 2.40078, 1.66668, 1.12528
Dipole moment mu (Debye): 4.9095
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1110.1507
Zero-point vibrational energy (Hartree): 0.161791
Internal energy at 0 K (Hartree): -419.23423
Internal energy at 298.15 K (Hartree): -419.226133
Enthalpy at 298.15 K (Hartree): -419.225189
Free energy at 298.15 K (Hartree): -419.266979
Heat capacity at 298.15 K (cal/mol K): 31.467
Atomization energy at 0 K (kcal/mol): -1831.4270596031
Atomization energy at 298.15 K (kcal/mol): -1843.23238642
Atomization enthalpy at 298.15 K (kcal/mol): -1853.901294438
Atomization free energy at 298.15 K (kcal/mol): -1702.106239829