Molecule SMILES: CC1=CC(=O)N2CCC12
Rotational constants A, B, C (GHz): 2.4866, 1.75194, 1.12197
Dipole moment mu (Debye): 4.7745
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1091.792
Zero-point vibrational energy (Hartree): 0.149272
Internal energy at 0 K (Hartree): -401.982538
Internal energy at 298.15 K (Hartree): -401.974712
Enthalpy at 298.15 K (Hartree): -401.973768
Free energy at 298.15 K (Hartree): -402.014903
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1822.434855633
Atomization energy at 298.15 K (kcal/mol): -1833.5223121541
Atomization enthalpy at 298.15 K (kcal/mol): -1843.598224167
Atomization free energy at 298.15 K (kcal/mol): -1699.8666602081