Molecule SMILES: O=C1CC2(CC2)N2CC12
Rotational constants A, B, C (GHz): 3.06321, 1.4896, 1.18217
Dipole moment mu (Debye): 2.3891
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1064.8767
Zero-point vibrational energy (Hartree): 0.148253
Internal energy at 0 K (Hartree): -401.934469
Internal energy at 298.15 K (Hartree): -401.92702
Enthalpy at 298.15 K (Hartree): -401.926076
Free energy at 298.15 K (Hartree): -401.966364
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1792.271125512
Atomization energy at 298.15 K (kcal/mol): -1803.5951529261
Atomization enthalpy at 298.15 K (kcal/mol): -1813.671064939
Atomization free energy at 298.15 K (kcal/mol): -1669.4080008571