Molecule SMILES: C1CCN(C(=O)C1)C=O
Rotational constants A, B, C (GHz): 2.8729, 1.39579, 0.98897
Dipole moment mu (Debye): 6.0584
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1177.9334
Zero-point vibrational energy (Hartree): 0.148996
Internal energy at 0 K (Hartree): -439.149899
Internal energy at 298.15 K (Hartree): -439.141625
Enthalpy at 298.15 K (Hartree): -439.140681
Free energy at 298.15 K (Hartree): -439.183459
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1790.779536619
Atomization energy at 298.15 K (kcal/mol): -1801.585241599
Atomization enthalpy at 298.15 K (kcal/mol): -1811.661153612
Atomization free energy at 298.15 K (kcal/mol): -1668.705190777