Molecule SMILES: CC(=O)N1CCC1
Rotational constants A, B, C (GHz): 5.32306, 2.0486, 1.53727
Dipole moment mu (Debye): 3.9351
Isotropic polarizability alpha (Bohr^3): 62.5
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 803.7558
Zero-point vibrational energy (Hartree): 0.136464
Internal energy at 0 K (Hartree): -325.797397
Internal energy at 298.15 K (Hartree): -325.789614
Enthalpy at 298.15 K (Hartree): -325.78867
Free energy at 298.15 K (Hartree): -325.830741
Heat capacity at 298.15 K (cal/mol K): 26.077
Atomization energy at 0 K (kcal/mol): -1513.95331376
Atomization energy at 298.15 K (kcal/mol): -1523.289392662
Atomization enthalpy at 298.15 K (kcal/mol): -1532.180567683
Atomization free energy at 298.15 K (kcal/mol): -1410.253686456