Molecule SMILES: CC(=O)C1CNC1=O
Rotational constants A, B, C (GHz): 3.17492, 1.85258, 1.32515
Dipole moment mu (Debye): 2.5927
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 915.9179
Zero-point vibrational energy (Hartree): 0.117809
Internal energy at 0 K (Hartree): -399.843005
Internal energy at 298.15 K (Hartree): -399.834959
Enthalpy at 298.15 K (Hartree): -399.834015
Free energy at 298.15 K (Hartree): -399.875995
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1502.3914604351
Atomization energy at 298.15 K (kcal/mol): -1510.673951726
Atomization enthalpy at 298.15 K (kcal/mol): -1518.971503233
Atomization free energy at 298.15 K (kcal/mol): -1402.45751464