Molecule SMILES: CC12CC3C4CN(C14)C23
Rotational constants A, B, C (GHz): 3.28671, 1.88614, 1.55945
Dipole moment mu (Debye): 1.4603
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 928.305
Zero-point vibrational energy (Hartree): 0.173942
Internal energy at 0 K (Hartree): -365.954038
Internal energy at 298.15 K (Hartree): -365.947421
Enthalpy at 298.15 K (Hartree): -365.946477
Free energy at 298.15 K (Hartree): -365.9845
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1940.8840819821
Atomization energy at 298.15 K (kcal/mol): -1954.5079298811
Atomization enthalpy at 298.15 K (kcal/mol): -1965.769833904
Atomization free energy at 298.15 K (kcal/mol): -1804.0067988301