Molecule SMILES: C1CN2C3C4OC(C34)C12
Rotational constants A, B, C (GHz): 3.352, 1.92654, 1.74403
Dipole moment mu (Debye): 0.9267
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 851.0777
Zero-point vibrational energy (Hartree): 0.150848
Internal energy at 0 K (Hartree): -401.877685
Internal energy at 298.15 K (Hartree): -401.871608
Enthalpy at 298.15 K (Hartree): -401.870664
Free energy at 298.15 K (Hartree): -401.907825
Heat capacity at 298.15 K (cal/mol K): 26.022
Atomization energy at 0 K (kcal/mol): -1756.638654456
Atomization energy at 298.15 K (kcal/mol): -1768.823624218
Atomization enthalpy at 298.15 K (kcal/mol): -1778.899536231
Atomization free energy at 298.15 K (kcal/mol): -1632.674251506