Molecule SMILES: C1CC1C(=O)NCC=O
Rotational constants A, B, C (GHz): 5.56115, 0.6674, 0.65418
Dipole moment mu (Debye): 3.7484
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1714.7269
Zero-point vibrational energy (Hartree): 0.146085
Internal energy at 0 K (Hartree): -439.113883
Internal energy at 298.15 K (Hartree): -439.104364
Enthalpy at 298.15 K (Hartree): -439.10342
Free energy at 298.15 K (Hartree): -439.149998
Heat capacity at 298.15 K (cal/mol K): 33.223
Atomization energy at 0 K (kcal/mol): -1768.179172475
Atomization energy at 298.15 K (kcal/mol): -1778.20362875
Atomization enthalpy at 298.15 K (kcal/mol): -1788.279540763
Atomization free energy at 298.15 K (kcal/mol): -1647.708112128