Molecule SMILES: C1CC2C1C1C3CC2C13
Rotational constants A, B, C (GHz): 3.11889, 1.77648, 1.6056
Dipole moment mu (Debye): 0.3156
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 944.2264
Zero-point vibrational energy (Hartree): 0.18702
Internal energy at 0 K (Hartree): -349.919418
Internal energy at 298.15 K (Hartree): -349.913012
Enthalpy at 298.15 K (Hartree): -349.912068
Free energy at 298.15 K (Hartree): -349.949734
Heat capacity at 298.15 K (cal/mol K): 28.369
Atomization energy at 0 K (kcal/mol): -2067.7638917461
Atomization energy at 298.15 K (kcal/mol): -2082.4093242971
Atomization enthalpy at 298.15 K (kcal/mol): -2094.264224325
Atomization free energy at 298.15 K (kcal/mol): -1924.417618313