Molecule SMILES: O=CC1NC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.81226, 1.46564, 1.15204
Dipole moment mu (Debye): 4.4889
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1055.9685
Zero-point vibrational energy (Hartree): 0.124973
Internal energy at 0 K (Hartree): -437.923176
Internal energy at 298.15 K (Hartree): -437.915441
Enthalpy at 298.15 K (Hartree): -437.914497
Free energy at 298.15 K (Hartree): -437.955922
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1648.851433526
Atomization energy at 298.15 K (kcal/mol): -1658.218260369
Atomization enthalpy at 298.15 K (kcal/mol): -1667.108180372
Atomization free energy at 298.15 K (kcal/mol): -1539.63725713