Molecule SMILES: CC1C2CC11CCCC21
Rotational constants A, B, C (GHz): 2.66983, 1.51623, 1.38
Dipole moment mu (Debye): 0.282
Isotropic polarizability alpha (Bohr^3): 89.54
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3456
Electronic spatial extent r2 (Bohr^2): 1102.9643
Zero-point vibrational energy (Hartree): 0.208628
Internal energy at 0 K (Hartree): -351.102731
Internal energy at 298.15 K (Hartree): -351.094809
Enthalpy at 298.15 K (Hartree): -351.093864
Free energy at 298.15 K (Hartree): -351.134863
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -2182.451829149
Atomization energy at 298.15 K (kcal/mol): -2197.9230635441
Atomization enthalpy at 298.15 K (kcal/mol): -2210.963328073
Atomization free energy at 298.15 K (kcal/mol): -2026.8741502881