Molecule SMILES: CC1=CC2C3CC2C13
Rotational constants A, B, C (GHz): 5.14743, 1.78921, 1.58761
Dipole moment mu (Debye): 0.3013
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 866.584
Zero-point vibrational energy (Hartree): 0.155386
Internal energy at 0 K (Hartree): -310.620142
Internal energy at 298.15 K (Hartree): -310.613702
Enthalpy at 298.15 K (Hartree): -310.612758
Free energy at 298.15 K (Hartree): -310.650329
Heat capacity at 298.15 K (cal/mol K): 26.449
Atomization energy at 0 K (kcal/mol): -1784.156179124
Atomization energy at 298.15 K (kcal/mol): -1796.113990628
Atomization enthalpy at 298.15 K (kcal/mol): -1806.19053015
Atomization free energy at 298.15 K (kcal/mol): -1663.227037207