Molecule SMILES: CC12CCC1C21CCC1
Rotational constants A, B, C (GHz): 2.62327, 1.46414, 1.16696
Dipole moment mu (Debye): 0.2109
Isotropic polarizability alpha (Bohr^3): 90.13
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1185.7101
Zero-point vibrational energy (Hartree): 0.206249
Internal energy at 0 K (Hartree): -351.122431
Internal energy at 298.15 K (Hartree): -351.113635
Enthalpy at 298.15 K (Hartree): -351.11269
Free energy at 298.15 K (Hartree): -351.155593
Heat capacity at 298.15 K (cal/mol K): 34.654
Atomization energy at 0 K (kcal/mol): -2194.813756449
Atomization energy at 298.15 K (kcal/mol): -2209.7365479781
Atomization enthalpy at 298.15 K (kcal/mol): -2222.776812507
Atomization free energy at 298.15 K (kcal/mol): -2039.8824118581