Molecule SMILES: OC1C2C3C4CC(C14)N23
Rotational constants A, B, C (GHz): 3.42154, 1.79434, 1.60697
Dipole moment mu (Debye): 1.6386
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 882.4197
Zero-point vibrational energy (Hartree): 0.15148
Internal energy at 0 K (Hartree): -401.913465
Internal energy at 298.15 K (Hartree): -401.907233
Enthalpy at 298.15 K (Hartree): -401.906289
Free energy at 298.15 K (Hartree): -401.943742
Heat capacity at 298.15 K (cal/mol K): 26.691
Atomization energy at 0 K (kcal/mol): -1779.090926476
Atomization energy at 298.15 K (kcal/mol): -1791.1786323431
Atomization enthalpy at 298.15 K (kcal/mol): -1801.254544356
Atomization free energy at 298.15 K (kcal/mol): -1655.212492259