Molecule SMILES: O=C1CC2CC1C(=O)N2
Rotational constants A, B, C (GHz): 2.46071, 1.86703, 1.42229
Dipole moment mu (Debye): 5.0019
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 934.9893
Zero-point vibrational energy (Hartree): 0.127013
Internal energy at 0 K (Hartree): -437.950897
Internal energy at 298.15 K (Hartree): -437.944097
Enthalpy at 298.15 K (Hartree): -437.943153
Free energy at 298.15 K (Hartree): -437.982095
Heat capacity at 298.15 K (cal/mol K): 27.339
Atomization energy at 0 K (kcal/mol): -1666.2466105151
Atomization energy at 298.15 K (kcal/mol): -1676.2001582731
Atomization enthalpy at 298.15 K (kcal/mol): -1685.090078276
Atomization free energy at 298.15 K (kcal/mol): -1556.0610501871