Molecule SMILES: O=C1NC2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.41974, 1.78634, 1.20651
Dipole moment mu (Debye): 5.5032
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1011.7067
Zero-point vibrational energy (Hartree): 0.125597
Internal energy at 0 K (Hartree): -437.939567
Internal energy at 298.15 K (Hartree): -437.932115
Enthalpy at 298.15 K (Hartree): -437.931171
Free energy at 298.15 K (Hartree): -437.971902
Heat capacity at 298.15 K (cal/mol K): 28.363
Atomization energy at 0 K (kcal/mol): -1659.1369335451
Atomization energy at 298.15 K (kcal/mol): -1668.6813454351
Atomization enthalpy at 298.15 K (kcal/mol): -1677.571265438
Atomization free energy at 298.15 K (kcal/mol): -1549.66485095