Molecule SMILES: CCC(O)C1NCC1=O
Rotational constants A, B, C (GHz): 2.97808, 1.0231, 0.8121
Dipole moment mu (Debye): 3.731
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1439.1453
Zero-point vibrational energy (Hartree): 0.168783
Internal energy at 0 K (Hartree): -440.274737
Internal energy at 298.15 K (Hartree): -440.264757
Enthalpy at 298.15 K (Hartree): -440.263813
Free energy at 298.15 K (Hartree): -440.310339
Heat capacity at 298.15 K (cal/mol K): 35.87
Atomization energy at 0 K (kcal/mol): -1868.7738852471
Atomization energy at 298.15 K (kcal/mol): -1880.286165361
Atomization enthalpy at 298.15 K (kcal/mol): -1891.548069384
Atomization free energy at 298.15 K (kcal/mol): -1734.609951011