Molecule SMILES: CCC1(C)CC2CC2C1
Rotational constants A, B, C (GHz): 3.07101, 1.11828, 1.07014
Dipole moment mu (Debye): 0.1612
Isotropic polarizability alpha (Bohr^3): 91.25
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1319.7972
Zero-point vibrational energy (Hartree): 0.230046
Internal energy at 0 K (Hartree): -352.364854
Internal energy at 298.15 K (Hartree): -352.355577
Enthalpy at 298.15 K (Hartree): -352.354633
Free energy at 298.15 K (Hartree): -352.398395
Heat capacity at 298.15 K (cal/mol K): 37.24
Atomization energy at 0 K (kcal/mol): -2346.593750842
Atomization energy at 298.15 K (kcal/mol): -2362.9918160301
Atomization enthalpy at 298.15 K (kcal/mol): -2377.218700078
Atomization free energy at 298.15 K (kcal/mol): -2178.5292703901