Molecule SMILES: O=C1CCN2C3CC12C3
Rotational constants A, B, C (GHz): 2.81265, 1.79108, 1.34936
Dipole moment mu (Debye): 2.7209
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 976.2903
Zero-point vibrational energy (Hartree): 0.149322
Internal energy at 0 K (Hartree): -401.881093
Internal energy at 298.15 K (Hartree): -401.874212
Enthalpy at 298.15 K (Hartree): -401.873268
Free energy at 298.15 K (Hartree): -401.912322
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1758.777205128
Atomization energy at 298.15 K (kcal/mol): -1770.4576576541
Atomization enthalpy at 298.15 K (kcal/mol): -1780.533569667
Atomization free energy at 298.15 K (kcal/mol): -1635.4961594791