Molecule SMILES: C1CN2C3C4C1C4C23
Rotational constants A, B, C (GHz): 3.37327, 3.0231, 2.11099
Dipole moment mu (Debye): 1.2522
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 702.3975
Zero-point vibrational energy (Hartree): 0.145468
Internal energy at 0 K (Hartree): -326.652341
Internal energy at 298.15 K (Hartree): -326.646525
Enthalpy at 298.15 K (Hartree): -326.645581
Free energy at 298.15 K (Hartree): -326.682405
Heat capacity at 298.15 K (cal/mol K): 24.019
Atomization energy at 0 K (kcal/mol): -1655.757170071
Atomization energy at 298.15 K (kcal/mol): -1667.217366938
Atomization enthalpy at 298.15 K (kcal/mol): -1676.700910455
Atomization free energy at 298.15 K (kcal/mol): -1541.128218514