Molecule SMILES: NC(=O)C1(CCN1)C=O
Rotational constants A, B, C (GHz): 2.10685, 1.73761, 1.19665
Dipole moment mu (Debye): 1.5409
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1064.1699
Zero-point vibrational energy (Hartree): 0.136019
Internal energy at 0 K (Hartree): -455.165913
Internal energy at 298.15 K (Hartree): -455.157157
Enthalpy at 298.15 K (Hartree): -455.156213
Free energy at 298.15 K (Hartree): -455.199624
Heat capacity at 298.15 K (cal/mol K): 32.104
Atomization energy at 0 K (kcal/mol): -1652.224294401
Atomization energy at 298.15 K (kcal/mol): -1661.83835979
Atomization enthalpy at 298.15 K (kcal/mol): -1671.321275798
Atomization free energy at 298.15 K (kcal/mol): -1536.622076385