Molecule SMILES: O=C1CC2CC(=O)C1N2
Rotational constants A, B, C (GHz): 2.41951, 1.86353, 1.39622
Dipole moment mu (Debye): 4.1442
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 944.8631
Zero-point vibrational energy (Hartree): 0.126282
Internal energy at 0 K (Hartree): -437.922235
Internal energy at 298.15 K (Hartree): -437.915351
Enthalpy at 298.15 K (Hartree): -437.914407
Free energy at 298.15 K (Hartree): -437.953701
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1648.2609475571
Atomization energy at 298.15 K (kcal/mol): -1658.161784559
Atomization enthalpy at 298.15 K (kcal/mol): -1667.051704562
Atomization free energy at 298.15 K (kcal/mol): -1538.2435596411