Molecule SMILES: O=C1CCC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.85197, 1.48277, 1.15822
Dipole moment mu (Debye): 1.7748
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1046.869
Zero-point vibrational energy (Hartree): 0.125356
Internal energy at 0 K (Hartree): -437.906345
Internal energy at 298.15 K (Hartree): -437.8988
Enthalpy at 298.15 K (Hartree): -437.897855
Free energy at 298.15 K (Hartree): -437.938971
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1638.2898295471
Atomization energy at 298.15 K (kcal/mol): -1647.7758831001
Atomization enthalpy at 298.15 K (kcal/mol): -1656.665175594
Atomization free energy at 298.15 K (kcal/mol): -1529.000352071