Molecule SMILES: CC12CCC3C4C3C1C24
Rotational constants A, B, C (GHz): 2.86181, 1.88873, 1.39365
Dipole moment mu (Debye): 0.0584
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1000.2531
Zero-point vibrational energy (Hartree): 0.184938
Internal energy at 0 K (Hartree): -349.909681
Internal energy at 298.15 K (Hartree): -349.90225
Enthalpy at 298.15 K (Hartree): -349.901306
Free energy at 298.15 K (Hartree): -349.941467
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -2061.653836613
Atomization energy at 298.15 K (kcal/mol): -2075.6560724391
Atomization enthalpy at 298.15 K (kcal/mol): -2087.510972467
Atomization free energy at 298.15 K (kcal/mol): -1919.23000141