Molecule SMILES: O=CC1C2NCC(=O)C12
Rotational constants A, B, C (GHz): 2.60391, 1.33564, 1.16313
Dipole moment mu (Debye): 4.3575
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1092.4763
Zero-point vibrational energy (Hartree): 0.124383
Internal energy at 0 K (Hartree): -437.88824
Internal energy at 298.15 K (Hartree): -437.880357
Enthalpy at 298.15 K (Hartree): -437.879413
Free energy at 298.15 K (Hartree): -437.921242
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1626.928779102
Atomization energy at 298.15 K (kcal/mol): -1636.202734613
Atomization enthalpy at 298.15 K (kcal/mol): -1645.092654616
Atomization free energy at 298.15 K (kcal/mol): -1517.8752450101