Molecule SMILES: CCC1C2C3CC3C12C
Rotational constants A, B, C (GHz): 2.34414, 1.35794, 1.04789
Dipole moment mu (Debye): 0.2514
Isotropic polarizability alpha (Bohr^3): 89.83
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1290.9948
Zero-point vibrational energy (Hartree): 0.205223
Internal energy at 0 K (Hartree): -351.083796
Internal energy at 298.15 K (Hartree): -351.074596
Enthalpy at 298.15 K (Hartree): -351.073651
Free energy at 298.15 K (Hartree): -351.117632
Heat capacity at 298.15 K (cal/mol K): 36.135
Atomization energy at 0 K (kcal/mol): -2170.5699462341
Atomization energy at 298.15 K (kcal/mol): -2185.2392241271
Atomization enthalpy at 298.15 K (kcal/mol): -2198.279488656
Atomization free energy at 298.15 K (kcal/mol): -2016.0615427091