Molecule SMILES: CC1(O)CC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.58946, 1.45675, 1.15881
Dipole moment mu (Debye): 1.3963
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1091.7565
Zero-point vibrational energy (Hartree): 0.1361
Internal energy at 0 K (Hartree): -455.207447
Internal energy at 298.15 K (Hartree): -455.198888
Enthalpy at 298.15 K (Hartree): -455.197943
Free energy at 298.15 K (Hartree): -455.24068
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1678.287253207
Atomization energy at 298.15 K (kcal/mol): -1688.024937869
Atomization enthalpy at 298.15 K (kcal/mol): -1697.507226368
Atomization free energy at 298.15 K (kcal/mol): -1562.3850858891