Molecule SMILES: CCC1NC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.82401, 1.30674, 0.99502
Dipole moment mu (Debye): 4.3103
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1223.2299
Zero-point vibrational energy (Hartree): 0.160988
Internal energy at 0 K (Hartree): -419.227643
Internal energy at 298.15 K (Hartree): -419.21924
Enthalpy at 298.15 K (Hartree): -419.218296
Free energy at 298.15 K (Hartree): -419.260873
Heat capacity at 298.15 K (cal/mol K): 31.973
Atomization energy at 0 K (kcal/mol): -1827.29365782
Atomization energy at 298.15 K (kcal/mol): -1838.9069668831
Atomization enthalpy at 298.15 K (kcal/mol): -1849.575874901
Atomization free energy at 298.15 K (kcal/mol): -1698.274669875