Molecule SMILES: NC(=O)C12CN1CC2=O
Rotational constants A, B, C (GHz): 2.60064, 1.57827, 1.16047
Dipole moment mu (Debye): 4.7401
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1041.768
Zero-point vibrational energy (Hartree): 0.1123
Internal energy at 0 K (Hartree): -453.945248
Internal energy at 298.15 K (Hartree): -453.937177
Enthalpy at 298.15 K (Hartree): -453.936233
Free energy at 298.15 K (Hartree): -453.97826
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1514.09764083
Atomization energy at 298.15 K (kcal/mol): -1522.3644443961
Atomization enthalpy at 298.15 K (kcal/mol): -1530.661368394
Atomization free energy at 298.15 K (kcal/mol): -1411.427755795