Molecule SMILES: OC1C2C3CCN2C13
Rotational constants A, B, C (GHz): 5.2989, 1.80894, 1.62555
Dipole moment mu (Debye): 1.1662
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 819.9476
Zero-point vibrational energy (Hartree): 0.14452
Internal energy at 0 K (Hartree): -363.797665
Internal energy at 298.15 K (Hartree): -363.791409
Enthalpy at 298.15 K (Hartree): -363.790465
Free energy at 298.15 K (Hartree): -363.827662
Heat capacity at 298.15 K (cal/mol K): 25.567
Atomization energy at 0 K (kcal/mol): -1610.273435224
Atomization energy at 298.15 K (kcal/mol): -1621.4569006221
Atomization enthalpy at 298.15 K (kcal/mol): -1630.940444139
Atomization free energy at 298.15 K (kcal/mol): -1495.346416892