Molecule SMILES: O=CC1C2N1CCC2=O
Rotational constants A, B, C (GHz): 2.39063, 1.59568, 1.524
Dipole moment mu (Debye): 2.2025
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 963.2757
Zero-point vibrational energy (Hartree): 0.124117
Internal energy at 0 K (Hartree): -437.886522
Internal energy at 298.15 K (Hartree): -437.878759
Enthalpy at 298.15 K (Hartree): -437.877814
Free energy at 298.15 K (Hartree): -437.919561
Heat capacity at 298.15 K (cal/mol K): 28.631
Atomization energy at 0 K (kcal/mol): -1625.8507186401
Atomization energy at 298.15 K (kcal/mol): -1635.1999752311
Atomization enthalpy at 298.15 K (kcal/mol): -1644.089267725
Atomization free energy at 298.15 K (kcal/mol): -1516.820402381