Molecule SMILES: OC1CC2N3CC3C=C12
Rotational constants A, B, C (GHz): 3.52026, 1.4254, 1.24389
Dipole moment mu (Debye): 1.9213
Isotropic polarizability alpha (Bohr^3): 78.0
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1036.1322
Zero-point vibrational energy (Hartree): 0.148959
Internal energy at 0 K (Hartree): -401.88548
Internal energy at 298.15 K (Hartree): -401.87818
Enthalpy at 298.15 K (Hartree): -401.877235
Free energy at 298.15 K (Hartree): -401.917008
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1761.530087111
Atomization energy at 298.15 K (kcal/mol): -1772.947613366
Atomization enthalpy at 298.15 K (kcal/mol): -1783.02289787
Atomization free energy at 298.15 K (kcal/mol): -1638.4366666531