Molecule SMILES: O=C1CC2CCC(=O)N12
Rotational constants A, B, C (GHz): 2.51502, 1.83316, 1.14777
Dipole moment mu (Debye): 5.7827
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1026.8131
Zero-point vibrational energy (Hartree): 0.125935
Internal energy at 0 K (Hartree): -437.944688
Internal energy at 298.15 K (Hartree): -437.93746
Enthalpy at 298.15 K (Hartree): -437.936516
Free energy at 298.15 K (Hartree): -437.9767
Heat capacity at 298.15 K (cal/mol K): 27.566
Atomization energy at 0 K (kcal/mol): -1662.3504071341
Atomization energy at 298.15 K (kcal/mol): -1672.03538104
Atomization enthalpy at 298.15 K (kcal/mol): -1680.925301043
Atomization free energy at 298.15 K (kcal/mol): -1552.675639132