Molecule SMILES: CN1C2C(=O)NCC12C
Rotational constants A, B, C (GHz): 2.50678, 1.49975, 1.32908
Dipole moment mu (Debye): 3.9261
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1071.0236
Zero-point vibrational energy (Hartree): 0.159525
Internal energy at 0 K (Hartree): -419.225561
Internal energy at 298.15 K (Hartree): -419.216798
Enthalpy at 298.15 K (Hartree): -419.215854
Free energy at 298.15 K (Hartree): -419.258588
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -1825.9871840821
Atomization energy at 298.15 K (kcal/mol): -1837.374589905
Atomization enthalpy at 298.15 K (kcal/mol): -1848.043497923
Atomization free energy at 298.15 K (kcal/mol): -1696.84081181