Molecule SMILES: OC1CCC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.83897, 1.52019, 1.16599
Dipole moment mu (Debye): 2.4109
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1058.4861
Zero-point vibrational energy (Hartree): 0.149783
Internal energy at 0 K (Hartree): -439.089925
Internal energy at 298.15 K (Hartree): -439.082238
Enthalpy at 298.15 K (Hartree): -439.081294
Free energy at 298.15 K (Hartree): -439.122232
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1753.1453118531
Atomization energy at 298.15 K (kcal/mol): -1764.3193646161
Atomization enthalpy at 298.15 K (kcal/mol): -1774.395276629
Atomization free energy at 298.15 K (kcal/mol): -1630.284697234