Molecule SMILES: CC1CN2C3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.1165, 1.75065, 1.41473
Dipole moment mu (Debye): 1.2549
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 985.1969
Zero-point vibrational energy (Hartree): 0.173375
Internal energy at 0 K (Hartree): -365.942844
Internal energy at 298.15 K (Hartree): -365.935703
Enthalpy at 298.15 K (Hartree): -365.934759
Free energy at 298.15 K (Hartree): -365.974543
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1933.859746236
Atomization energy at 298.15 K (kcal/mol): -1947.154779419
Atomization enthalpy at 298.15 K (kcal/mol): -1958.416683442
Atomization free energy at 298.15 K (kcal/mol): -1797.758691717