Molecule SMILES: OC1C(=O)NCC11CN1
Rotational constants A, B, C (GHz): 2.76578, 1.57605, 1.13197
Dipole moment mu (Debye): 2.1859
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1057.2663
Zero-point vibrational energy (Hartree): 0.137669
Internal energy at 0 K (Hartree): -455.156329
Internal energy at 298.15 K (Hartree): -455.148329
Enthalpy at 298.15 K (Hartree): -455.147385
Free energy at 298.15 K (Hartree): -455.18885
Heat capacity at 298.15 K (cal/mol K): 30.695
Atomization energy at 0 K (kcal/mol): -1646.2102481451
Atomization energy at 298.15 K (kcal/mol): -1656.298710338
Atomization enthalpy at 298.15 K (kcal/mol): -1665.781626346
Atomization free energy at 298.15 K (kcal/mol): -1529.8612944191