Molecule SMILES: C1C2C3C4C3C1CC24
Rotational constants A, B, C (GHz): 3.42321, 2.95492, 2.66855
Dipole moment mu (Debye): 0.0844
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.1001
HOMO-LUMO gap (Hartree): 0.3529
Electronic spatial extent r2 (Bohr^2): 664.1765
Zero-point vibrational energy (Hartree): 0.15865
Internal energy at 0 K (Hartree): -310.653195
Internal energy at 298.15 K (Hartree): -310.648184
Enthalpy at 298.15 K (Hartree): -310.647239
Free energy at 298.15 K (Hartree): -310.681814
Heat capacity at 298.15 K (cal/mol K): 23.005
Atomization energy at 0 K (kcal/mol): -1804.897234101
Atomization energy at 298.15 K (kcal/mol): -1817.7517559661
Atomization enthalpy at 298.15 K (kcal/mol): -1827.827667979
Atomization free energy at 298.15 K (kcal/mol): -1682.984158072