Molecule SMILES: CCN1CCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.93879, 1.25615, 0.95311
Dipole moment mu (Debye): 5.8046
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1243.5796
Zero-point vibrational energy (Hartree): 0.147599
Internal energy at 0 K (Hartree): -439.14611
Internal energy at 298.15 K (Hartree): -439.137008
Enthalpy at 298.15 K (Hartree): -439.136064
Free energy at 298.15 K (Hartree): -439.18183
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1788.4019050181
Atomization energy at 298.15 K (kcal/mol): -1798.688032546
Atomization enthalpy at 298.15 K (kcal/mol): -1808.763944559
Atomization free energy at 298.15 K (kcal/mol): -1667.682978616