Molecule SMILES: CCC1CCC(C)C1C
Rotational constants A, B, C (GHz): 2.96561, 1.00789, 0.86173
Dipole moment mu (Debye): 0.123
Isotropic polarizability alpha (Bohr^3): 95.29
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3625
Electronic spatial extent r2 (Bohr^2): 1526.7447
Zero-point vibrational energy (Hartree): 0.25277
Internal energy at 0 K (Hartree): -353.58706
Internal energy at 298.15 K (Hartree): -353.576526
Enthalpy at 298.15 K (Hartree): -353.575582
Free energy at 298.15 K (Hartree): -353.622241
Heat capacity at 298.15 K (cal/mol K): 40.288
Atomization energy at 0 K (kcal/mol): -2485.6873957821
Atomization energy at 298.15 K (kcal/mol): -2503.0737876451
Atomization enthalpy at 298.15 K (kcal/mol): -2518.486663703
Atomization free energy at 298.15 K (kcal/mol): -2305.281068318