Molecule SMILES: CC(=O)N1C2CCCC12
Rotational constants A, B, C (GHz): 2.60337, 1.50322, 1.36009
Dipole moment mu (Debye): 3.4201
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1066.9148
Zero-point vibrational energy (Hartree): 0.171856
Internal energy at 0 K (Hartree): -403.175069
Internal energy at 298.15 K (Hartree): -403.166493
Enthalpy at 298.15 K (Hartree): -403.165548
Free energy at 298.15 K (Hartree): -403.208741
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1942.907170998
Atomization energy at 298.15 K (kcal/mol): -1955.301101257
Atomization enthalpy at 298.15 K (kcal/mol): -1966.562377771
Atomization free energy at 298.15 K (kcal/mol): -1807.788168064