Molecule SMILES: CCC1CC11CC2CC12
Rotational constants A, B, C (GHz): 3.76425, 0.95321, 0.92792
Dipole moment mu (Debye): 0.1995
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0968
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1424.1382
Zero-point vibrational energy (Hartree): 0.205735
Internal energy at 0 K (Hartree): -351.116422
Internal energy at 298.15 K (Hartree): -351.107417
Enthalpy at 298.15 K (Hartree): -351.106473
Free energy at 298.15 K (Hartree): -351.150232
Heat capacity at 298.15 K (cal/mol K): 35.213
Atomization energy at 0 K (kcal/mol): -2191.043054868
Atomization energy at 298.15 K (kcal/mol): -2205.8346970161
Atomization enthalpy at 298.15 K (kcal/mol): -2218.875589054
Atomization free energy at 298.15 K (kcal/mol): -2036.5183361091