Molecule SMILES: CC1CC2CC3C2C13C
Rotational constants A, B, C (GHz): 2.15055, 1.94581, 1.42649
Dipole moment mu (Debye): 0.2662
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1063.3134
Zero-point vibrational energy (Hartree): 0.207667
Internal energy at 0 K (Hartree): -351.147899
Internal energy at 298.15 K (Hartree): -351.13967
Enthalpy at 298.15 K (Hartree): -351.138726
Free energy at 298.15 K (Hartree): -351.179909
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -2210.795155661
Atomization energy at 298.15 K (kcal/mol): -2226.0737447931
Atomization enthalpy at 298.15 K (kcal/mol): -2239.114636831
Atomization free energy at 298.15 K (kcal/mol): -2055.1409207021