Molecule SMILES: C1CC1N2CCC(=O)C2
Rotational constants A, B, C (GHz): 3.66034, 1.06228, 0.92734
Dipole moment mu (Debye): 2.4032
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1303.0687
Zero-point vibrational energy (Hartree): 0.171213
Internal energy at 0 K (Hartree): -403.147211
Internal energy at 298.15 K (Hartree): -403.138784
Enthalpy at 298.15 K (Hartree): -403.13784
Free energy at 298.15 K (Hartree): -403.180983
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1925.4260252761
Atomization energy at 298.15 K (kcal/mol): -1937.913454376
Atomization enthalpy at 298.15 K (kcal/mol): -1949.175358399
Atomization free energy at 298.15 K (kcal/mol): -1790.369773242