Molecule SMILES: CCC1C(C)C2CCC12
Rotational constants A, B, C (GHz): 2.60193, 1.26063, 1.05973
Dipole moment mu (Debye): 0.1145
Isotropic polarizability alpha (Bohr^3): 91.59
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1306.9823
Zero-point vibrational energy (Hartree): 0.229698
Internal energy at 0 K (Hartree): -352.335913
Internal energy at 298.15 K (Hartree): -352.326394
Enthalpy at 298.15 K (Hartree): -352.32545
Free energy at 298.15 K (Hartree): -352.370338
Heat capacity at 298.15 K (cal/mol K): 36.949
Atomization energy at 0 K (kcal/mol): -2328.433012873
Atomization energy at 298.15 K (kcal/mol): -2344.6792208831
Atomization enthalpy at 298.15 K (kcal/mol): -2358.906104931
Atomization free energy at 298.15 K (kcal/mol): -2160.9232503771