Molecule SMILES: CC1NCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.92904, 2.09448, 1.42662
Dipole moment mu (Debye): 3.5086
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0924
HOMO-LUMO gap (Hartree): 0.1251
Electronic spatial extent r2 (Bohr^2): 873.9281
Zero-point vibrational energy (Hartree): 0.118643
Internal energy at 0 K (Hartree): -399.818397
Internal energy at 298.15 K (Hartree): -399.810768
Enthalpy at 298.15 K (Hartree): -399.809824
Free energy at 298.15 K (Hartree): -399.850681
Heat capacity at 298.15 K (cal/mol K): 27.622
Atomization energy at 0 K (kcal/mol): -1486.949718963
Atomization energy at 298.15 K (kcal/mol): -1495.493881507
Atomization enthalpy at 298.15 K (kcal/mol): -1503.791433014
Atomization free energy at 298.15 K (kcal/mol): -1386.572751814