Molecule SMILES: O=CC1CNCC(=O)N1
Rotational constants A, B, C (GHz): 2.56023, 1.3662, 0.94249
Dipole moment mu (Debye): 4.6564
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1197.0648
Zero-point vibrational energy (Hartree): 0.137449
Internal energy at 0 K (Hartree): -455.180778
Internal energy at 298.15 K (Hartree): -455.172541
Enthalpy at 298.15 K (Hartree): -455.171597
Free energy at 298.15 K (Hartree): -455.214151
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1661.552215686
Atomization energy at 298.15 K (kcal/mol): -1671.491958246
Atomization enthalpy at 298.15 K (kcal/mol): -1680.974874254
Atomization free energy at 298.15 K (kcal/mol): -1545.7378996281