Molecule SMILES: C1C2C3OC4CC(C34)N12
Rotational constants A, B, C (GHz): 2.94527, 2.12704, 1.77786
Dipole moment mu (Debye): 1.2505
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 838.0568
Zero-point vibrational energy (Hartree): 0.151141
Internal energy at 0 K (Hartree): -401.885631
Internal energy at 298.15 K (Hartree): -401.879689
Enthalpy at 298.15 K (Hartree): -401.878745
Free energy at 298.15 K (Hartree): -401.915543
Heat capacity at 298.15 K (cal/mol K): 25.952
Atomization energy at 0 K (kcal/mol): -1761.6248409701
Atomization energy at 298.15 K (kcal/mol): -1773.894524447
Atomization enthalpy at 298.15 K (kcal/mol): -1783.97043646
Atomization free energy at 298.15 K (kcal/mol): -1637.517365968