Molecule SMILES: CC1NC(=O)C2C1N2C
Rotational constants A, B, C (GHz): 2.10771, 1.7742, 1.23301
Dipole moment mu (Debye): 3.9447
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1088.0921
Zero-point vibrational energy (Hartree): 0.159909
Internal energy at 0 K (Hartree): -419.222836
Internal energy at 298.15 K (Hartree): -419.214249
Enthalpy at 298.15 K (Hartree): -419.213305
Free energy at 298.15 K (Hartree): -419.255886
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1824.277222057
Atomization energy at 298.15 K (kcal/mol): -1835.775069464
Atomization enthalpy at 298.15 K (kcal/mol): -1846.443977482
Atomization free energy at 298.15 K (kcal/mol): -1695.145282492