Molecule SMILES: OC1CN2C3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.06548, 1.83786, 1.49855
Dipole moment mu (Debye): 1.8893
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 913.2657
Zero-point vibrational energy (Hartree): 0.149879
Internal energy at 0 K (Hartree): -401.868712
Internal energy at 298.15 K (Hartree): -401.861865
Enthalpy at 298.15 K (Hartree): -401.860921
Free energy at 298.15 K (Hartree): -401.899941
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1751.008016199
Atomization energy at 298.15 K (kcal/mol): -1762.7098040311
Atomization enthalpy at 298.15 K (kcal/mol): -1772.785716044
Atomization free energy at 298.15 K (kcal/mol): -1627.72697055