Molecule SMILES: CC12CC1CCCCC2
Rotational constants A, B, C (GHz): 2.29672, 1.50077, 1.12632
Dipole moment mu (Debye): 0.1699
Isotropic polarizability alpha (Bohr^3): 92.05
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1234.8047
Zero-point vibrational energy (Hartree): 0.231655
Internal energy at 0 K (Hartree): -352.371491
Internal energy at 298.15 K (Hartree): -352.362717
Enthalpy at 298.15 K (Hartree): -352.361773
Free energy at 298.15 K (Hartree): -352.404106
Heat capacity at 298.15 K (cal/mol K): 36.088
Atomization energy at 0 K (kcal/mol): -2350.758528075
Atomization energy at 298.15 K (kcal/mol): -2367.4722302901
Atomization enthalpy at 298.15 K (kcal/mol): -2381.699114338
Atomization free energy at 298.15 K (kcal/mol): -2182.1129742891