Molecule SMILES: CN1CC23CCC12CO3
Rotational constants A, B, C (GHz): 2.62565, 1.68056, 1.52947
Dipole moment mu (Debye): 1.2293
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1000.0889
Zero-point vibrational energy (Hartree): 0.170777
Internal energy at 0 K (Hartree): -403.050251
Internal energy at 298.15 K (Hartree): -403.042239
Enthalpy at 298.15 K (Hartree): -403.041294
Free energy at 298.15 K (Hartree): -403.082407
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1864.582752636
Atomization energy at 298.15 K (kcal/mol): -1877.3305979711
Atomization enthalpy at 298.15 K (kcal/mol): -1888.591874485
Atomization free energy at 298.15 K (kcal/mol): -1728.512446058