Molecule SMILES: O=CC1NCCN2CC12
Rotational constants A, B, C (GHz): 2.98961, 1.38622, 1.08299
Dipole moment mu (Debye): 1.5318
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1131.4276
Zero-point vibrational energy (Hartree): 0.1609
Internal energy at 0 K (Hartree): -419.178198
Internal energy at 298.15 K (Hartree): -419.170252
Enthalpy at 298.15 K (Hartree): -419.169308
Free energy at 298.15 K (Hartree): -419.210887
Heat capacity at 298.15 K (cal/mol K): 30.529
Atomization energy at 0 K (kcal/mol): -1796.266475315
Atomization energy at 298.15 K (kcal/mol): -1808.166555991
Atomization enthalpy at 298.15 K (kcal/mol): -1818.835464009
Atomization free energy at 298.15 K (kcal/mol): -1666.908005001