Molecule SMILES: O=CC12CCC1N1CC21
Rotational constants A, B, C (GHz): 3.05361, 1.52099, 1.26772
Dipole moment mu (Debye): 2.0972
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1024.295
Zero-point vibrational energy (Hartree): 0.148042
Internal energy at 0 K (Hartree): -401.883603
Internal energy at 298.15 K (Hartree): -401.87615
Enthalpy at 298.15 K (Hartree): -401.875205
Free energy at 298.15 K (Hartree): -401.915446
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1760.3522527181
Atomization energy at 298.15 K (kcal/mol): -1771.6737700961
Atomization enthalpy at 298.15 K (kcal/mol): -1781.7490546
Atomization free energy at 298.15 K (kcal/mol): -1637.4564975951