Molecule SMILES: CC12CCC11CCC1C2
Rotational constants A, B, C (GHz): 2.40744, 1.65546, 1.48148
Dipole moment mu (Debye): 0.0723
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1069.4523
Zero-point vibrational energy (Hartree): 0.20664
Internal energy at 0 K (Hartree): -351.124186
Internal energy at 298.15 K (Hartree): -351.115833
Enthalpy at 298.15 K (Hartree): -351.114889
Free energy at 298.15 K (Hartree): -351.156718
Heat capacity at 298.15 K (cal/mol K): 33.934
Atomization energy at 0 K (kcal/mol): -2195.9150347441
Atomization energy at 298.15 K (kcal/mol): -2211.1158127601
Atomization enthalpy at 298.15 K (kcal/mol): -2224.156704798
Atomization free energy at 298.15 K (kcal/mol): -2040.5883594831