Molecule SMILES: CNC(=O)C(=O)C1CC1
Rotational constants A, B, C (GHz): 4.21509, 0.90972, 0.79838
Dipole moment mu (Debye): 0.961
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1461.0768
Zero-point vibrational energy (Hartree): 0.147029
Internal energy at 0 K (Hartree): -439.12698
Internal energy at 298.15 K (Hartree): -439.117456
Enthalpy at 298.15 K (Hartree): -439.116512
Free energy at 298.15 K (Hartree): -439.162382
Heat capacity at 298.15 K (cal/mol K): 33.363
Atomization energy at 0 K (kcal/mol): -1776.397657848
Atomization energy at 298.15 K (kcal/mol): -1786.418976578
Atomization enthalpy at 298.15 K (kcal/mol): -1796.494888591
Atomization free energy at 298.15 K (kcal/mol): -1655.479183584