Molecule SMILES: C1C(CN1C=O)C(=O)N
Rotational constants A, B, C (GHz): 4.2957, 0.84867, 0.83549
Dipole moment mu (Debye): 5.9225
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1397.6455
Zero-point vibrational energy (Hartree): 0.135896
Internal energy at 0 K (Hartree): -455.18506
Internal energy at 298.15 K (Hartree): -455.175732
Enthalpy at 298.15 K (Hartree): -455.174788
Free energy at 298.15 K (Hartree): -455.221295
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1664.239209224
Atomization energy at 298.15 K (kcal/mol): -1673.494339465
Atomization enthalpy at 298.15 K (kcal/mol): -1682.977255473
Atomization free energy at 298.15 K (kcal/mol): -1550.220823924