Molecule SMILES: CCC(C)(CC)C1CC1
Rotational constants A, B, C (GHz): 2.00659, 1.23603, 0.99778
Dipole moment mu (Debye): 0.0975
Isotropic polarizability alpha (Bohr^3): 95.23
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3466
Electronic spatial extent r2 (Bohr^2): 1422.508
Zero-point vibrational energy (Hartree): 0.250757
Internal energy at 0 K (Hartree): -353.552057
Internal energy at 298.15 K (Hartree): -353.540928
Enthalpy at 298.15 K (Hartree): -353.539984
Free energy at 298.15 K (Hartree): -353.587997
Heat capacity at 298.15 K (cal/mol K): 42.473
Atomization energy at 0 K (kcal/mol): -2463.722698255
Atomization energy at 298.15 K (kcal/mol): -2480.7357222631
Atomization enthalpy at 298.15 K (kcal/mol): -2496.148598321
Atomization free energy at 298.15 K (kcal/mol): -2283.792650122