Molecule SMILES: N=COC(=O)NC1CC1
Rotational constants A, B, C (GHz): 5.8719, 0.74236, 0.68732
Dipole moment mu (Debye): 2.2584
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1614.8217
Zero-point vibrational energy (Hartree): 0.1356
Internal energy at 0 K (Hartree): -455.169999
Internal energy at 298.15 K (Hartree): -455.16087
Enthalpy at 298.15 K (Hartree): -455.159926
Free energy at 298.15 K (Hartree): -455.205168
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1654.7882961751
Atomization energy at 298.15 K (kcal/mol): -1664.168300707
Atomization enthalpy at 298.15 K (kcal/mol): -1673.651216715
Atomization free energy at 298.15 K (kcal/mol): -1540.100986281