Molecule SMILES: CCC(=O)N1C2CCC12
Rotational constants A, B, C (GHz): 4.34322, 0.943, 0.82738
Dipole moment mu (Debye): 3.2726
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1447.1882
Zero-point vibrational energy (Hartree): 0.169968
Internal energy at 0 K (Hartree): -403.135851
Internal energy at 298.15 K (Hartree): -403.126692
Enthalpy at 298.15 K (Hartree): -403.125748
Free energy at 298.15 K (Hartree): -403.17095
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1918.297523036
Atomization energy at 298.15 K (kcal/mol): -1930.325615548
Atomization enthalpy at 298.15 K (kcal/mol): -1941.587519571
Atomization free energy at 298.15 K (kcal/mol): -1784.073975445