Molecule SMILES: OC12CNC1C(=O)NC2
Rotational constants A, B, C (GHz): 2.679, 1.56843, 1.29194
Dipole moment mu (Debye): 4.7159
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1013.4643
Zero-point vibrational energy (Hartree): 0.137776
Internal energy at 0 K (Hartree): -455.152675
Internal energy at 298.15 K (Hartree): -455.144773
Enthalpy at 298.15 K (Hartree): -455.143829
Free energy at 298.15 K (Hartree): -455.185076
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1643.917330259
Atomization energy at 298.15 K (kcal/mol): -1654.067288334
Atomization enthalpy at 298.15 K (kcal/mol): -1663.550204342
Atomization free energy at 298.15 K (kcal/mol): -1527.493075453