Molecule SMILES: NC(=O)OC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.19629, 1.12713, 1.02889
Dipole moment mu (Debye): 3.4461
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1172.6088
Zero-point vibrational energy (Hartree): 0.136835
Internal energy at 0 K (Hartree): -455.110185
Internal energy at 298.15 K (Hartree): -455.102147
Enthalpy at 298.15 K (Hartree): -455.101203
Free energy at 298.15 K (Hartree): -455.143405
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1617.254472849
Atomization energy at 298.15 K (kcal/mol): -1627.3190897
Atomization enthalpy at 298.15 K (kcal/mol): -1636.802005708
Atomization free energy at 298.15 K (kcal/mol): -1501.344147914