Molecule SMILES: C#CCC(=O)N1CCC1
Rotational constants A, B, C (GHz): 2.43984, 1.29078, 0.93132
Dipole moment mu (Debye): 3.7561
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1271.1187
Zero-point vibrational energy (Hartree): 0.146299
Internal energy at 0 K (Hartree): -401.928333
Internal energy at 298.15 K (Hartree): -401.918877
Enthalpy at 298.15 K (Hartree): -401.917933
Free energy at 298.15 K (Hartree): -401.964142
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -1788.4207302881
Atomization energy at 298.15 K (kcal/mol): -1798.4853471391
Atomization enthalpy at 298.15 K (kcal/mol): -1808.561259152
Atomization free energy at 298.15 K (kcal/mol): -1668.013675859